2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane

C47H85N7O11 — CID 144618322

IUPAC2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane
SMILESCCC.CCCCC(C)C(C/C=C(C)/C=C/C1CC2(CCO1)CO2)ONC(=O)/C=C\C(C)C.CNC(=O)OCc1ccc(C(CCCN)NC)cc1.NC=O.NC=O.NCC=O.O=CO
InChIInChI=1S/C25H41NO4.C14H23N3O2.C3H8.C2H5NO.2CH3NO.CH2O2/c1-6-7-8-21(5)23(30-26-24(27)14-9-19(2)3)13-11-20(4)10-12-22-17-25(18-29-25)15-16-28-22;1-16-13(4-3-9-15)12-7-5-11(6-8-12)10-19-14(18)17-2;1-3-2;3-1-2-4;3*2-1-3/h9-12,14,19,21-23H,6-8,13,15-18H2,1-5H3,(H,26,27);5-8,13,16H,3-4,9-10,15H2,1-2H3,(H,17,18);3H2,1-2H3;2H,1,3H2;2*1H,(H2,2,3);1H,(H,2,3)/b12-10+,14-9-,20-11+;;;;;;
InChIKeyUSIIFNUSKCYDTD-GJDRDIKZSA-N
MW924.23 g/mol
LogP5.29
Rot. Bonds20

About 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane

2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane (PubChem CID 144618322) has the molecular formula C47H85N7O11 and a molecular weight of 924.23 g/mol. Its IUPAC name is 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane.

Molecular Properties

Compound Name2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane
PubChem CID144618322
Molecular FormulaC47H85N7O11
Molecular Weight924.23 g/mol
Exact Mass923.63
IUPAC Name2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane
SMILESCCC.CCCCC(C)C(C/C=C(C)/C=C/C1CC2(CCO1)CO2)ONC(=O)/C=C\C(C)C.CNC(=O)OCc1ccc(C(CCCN)NC)cc1.NC=O.NC=O.NCC=O.O=CO
InChIInChI=1S/C25H41NO4.C14H23N3O2.C3H8.C2H5NO.2CH3NO.CH2O2/c1-6-7-8-21(5)23(30-26-24(27)14-9-19(2)3)13-11-20(4)10-12-22-17-25(18-29-25)15-16-28-22;1-16-13(4-3-9-15)12-7-5-11(6-8-12)10-19-14(18)17-2;1-3-2;3-1-2-4;3*2-1-3/h9-12,14,19,21-23H,6-8,13,15-18H2,1-5H3,(H,26,27);5-8,13,16H,3-4,9-10,15H2,1-2H3,(H,17,18);3H2,1-2H3;2H,1,3H2;2*1H,(H2,2,3);1H,(H,2,3)/b12-10+,14-9-,20-11+;;;;;;
InChIKeyUSIIFNUSKCYDTD-GJDRDIKZSA-N
XLogP5.29
TPSA303.04 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500924.23
LogP ≤ 55.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane with MolForge

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Related Compounds

acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane
CID 144618293

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane?
The IUPAC name of 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane (CID 144618322) is 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane.
What is the SMILES notation for 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane?
The canonical SMILES for 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane is CCC.CCCCC(C)C(C/C=C(C)/C=C/C1CC2(CCO1)CO2)ONC(=O)/C=C\C(C)C.CNC(=O)OCc1ccc(C(CCCN)NC)cc1.NC=O.NC=O.NCC=O.O=CO.
What is the InChIKey of 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane?
The InChIKey is USIIFNUSKCYDTD-GJDRDIKZSA-N. The full InChI is InChI=1S/C25H41NO4.C14H23N3O2.C3H8.C2H5NO.2CH3NO.CH2O2/c1-6-7-8-21(5)23(30-26-24(27)14-9-19(2)3)13-11-20(4)10-12-22-17-25(18-29-25)15-16-28-22;1-16-13(4-3-9-15)12-7-5-11(6-8-12)10-19-14(18)17-2;1-3-2;3-1-2-4;3*2-1-3/h9-12,14,19,21-23H,6-8,13,15-18H2,1-5H3,(H,26,27);5-8,13,16H,3-4,9-10,15H2,1-2H3,(H,17,18);3H2,1-2H3;2H,1,3H2;2*1H,(H2,2,3);1H,(H,2,3)/b12-10+,14-9-,20-11+;;;;;;.
What are the key properties of 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane?
2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane has a molecular weight of 924.23 g/mol, XLogP of 5.29, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;[4-[4-amino-1-(methylamino)butyl]phenyl]methyl N-methylcarbamate;(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide;formamide;formic acid;propane is sourced from PubChem (CID 144618322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).