acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide

C36H57BrN4O3 — CID 143294575

IUPACacetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide
SMILESC=C(CCC)N1CCC(NCCc2ccccc2NC=O)CC1.C=CCCCCC.CC=O.CNc1cc(C)cc(Br)c1O
InChIInChI=1S/C19H29N3O.C8H10BrNO.C7H14.C2H4O/c1-3-6-16(2)22-13-10-18(11-14-22)20-12-9-17-7-4-5-8-19(17)21-15-23;1-5-3-6(9)8(11)7(4-5)10-2;1-3-5-7-6-4-2;1-2-3/h4-5,7-8,15,18,20H,2-3,6,9-14H2,1H3,(H,21,23);3-4,10-11H,1-2H3;3H,1,4-7H2,2H3;2H,1H3
InChIKeyWNMDJHXMDGGAME-UHFFFAOYSA-N
MW673.78 g/mol
LogP8.63
Rot. Bonds14

About acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide

acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide (PubChem CID 143294575) has the molecular formula C36H57BrN4O3 and a molecular weight of 673.78 g/mol. Its IUPAC name is acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide.

Molecular Properties

Compound Nameacetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide
PubChem CID143294575
Molecular FormulaC36H57BrN4O3
Molecular Weight673.78 g/mol
Exact Mass672.36
IUPAC Nameacetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide
SMILESC=C(CCC)N1CCC(NCCc2ccccc2NC=O)CC1.C=CCCCCC.CC=O.CNc1cc(C)cc(Br)c1O
InChIInChI=1S/C19H29N3O.C8H10BrNO.C7H14.C2H4O/c1-3-6-16(2)22-13-10-18(11-14-22)20-12-9-17-7-4-5-8-19(17)21-15-23;1-5-3-6(9)8(11)7(4-5)10-2;1-3-5-7-6-4-2;1-2-3/h4-5,7-8,15,18,20H,2-3,6,9-14H2,1H3,(H,21,23);3-4,10-11H,1-2H3;3H,1,4-7H2,2H3;2H,1H3
InChIKeyWNMDJHXMDGGAME-UHFFFAOYSA-N
XLogP8.63
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide?
The IUPAC name of acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide (CID 143294575) is acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide.
What is the SMILES notation for acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide?
The canonical SMILES for acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide is C=C(CCC)N1CCC(NCCc2ccccc2NC=O)CC1.C=CCCCCC.CC=O.CNc1cc(C)cc(Br)c1O.
What is the InChIKey of acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide?
The InChIKey is WNMDJHXMDGGAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.C8H10BrNO.C7H14.C2H4O/c1-3-6-16(2)22-13-10-18(11-14-22)20-12-9-17-7-4-5-8-19(17)21-15-23;1-5-3-6(9)8(11)7(4-5)10-2;1-3-5-7-6-4-2;1-2-3/h4-5,7-8,15,18,20H,2-3,6,9-14H2,1H3,(H,21,23);3-4,10-11H,1-2H3;3H,1,4-7H2,2H3;2H,1H3.
What are the key properties of acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide?
acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide has a molecular weight of 673.78 g/mol, XLogP of 8.63, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide is sourced from PubChem (CID 143294575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).