ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea

C27H46N6O3 — CID 171545608

IUPACethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea
SMILESCC.CCCNC(N)=O.CNCc1ccc(NC(=O)CNC=O)cc1.CN[C@H](C)Cc1ccccc1
InChIInChI=1S/C11H15N3O2.C10H15N.C4H10N2O.C2H6/c1-12-6-9-2-4-10(5-3-9)14-11(16)7-13-8-15;1-9(11-2)8-10-6-4-3-5-7-10;1-2-3-6-4(5)7;1-2/h2-5,8,12H,6-7H2,1H3,(H,13,15)(H,14,16);3-7,9,11H,8H2,1-2H3;2-3H2,1H3,(H3,5,6,7);1-2H3/t;9-;;/m.1../s1
InChIKeyCWSNVOYMPTYSPM-SBTMYENZSA-N
MW502.70 g/mol
LogP3.02
Rot. Bonds11

About ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea

ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea (PubChem CID 171545608) has the molecular formula C27H46N6O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea.

Molecular Properties

Compound Nameethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea
PubChem CID171545608
Molecular FormulaC27H46N6O3
Molecular Weight502.70 g/mol
Exact Mass502.36
IUPAC Nameethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea
SMILESCC.CCCNC(N)=O.CNCc1ccc(NC(=O)CNC=O)cc1.CN[C@H](C)Cc1ccccc1
InChIInChI=1S/C11H15N3O2.C10H15N.C4H10N2O.C2H6/c1-12-6-9-2-4-10(5-3-9)14-11(16)7-13-8-15;1-9(11-2)8-10-6-4-3-5-7-10;1-2-3-6-4(5)7;1-2/h2-5,8,12H,6-7H2,1H3,(H,13,15)(H,14,16);3-7,9,11H,8H2,1-2H3;2-3H2,1H3,(H3,5,6,7);1-2H3/t;9-;;/m.1../s1
InChIKeyCWSNVOYMPTYSPM-SBTMYENZSA-N
XLogP3.02
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
N-ethylethanamine;[4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylpropanoate;2-formamido-N-(1-phenylpropan-2-yl)acetamide
CID 171804766
butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
CID 169229746
2-bromo-N-[4-[2-(methylamino)propyl]phenyl]acetamide
CID 163584070
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
CID 162681938
ethane;3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 163289881
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431
3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 162518867
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
4-[[2-[4-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-propylbenzamide
CID 54835804

Frequently Asked Questions

What is the IUPAC name of ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea?
The IUPAC name of ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea (CID 171545608) is ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea.
What is the SMILES notation for ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea?
The canonical SMILES for ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea is CC.CCCNC(N)=O.CNCc1ccc(NC(=O)CNC=O)cc1.CN[C@H](C)Cc1ccccc1.
What is the InChIKey of ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea?
The InChIKey is CWSNVOYMPTYSPM-SBTMYENZSA-N. The full InChI is InChI=1S/C11H15N3O2.C10H15N.C4H10N2O.C2H6/c1-12-6-9-2-4-10(5-3-9)14-11(16)7-13-8-15;1-9(11-2)8-10-6-4-3-5-7-10;1-2-3-6-4(5)7;1-2/h2-5,8,12H,6-7H2,1H3,(H,13,15)(H,14,16);3-7,9,11H,8H2,1-2H3;2-3H2,1H3,(H3,5,6,7);1-2H3/t;9-;;/m.1../s1.
What are the key properties of ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea?
ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea has a molecular weight of 502.70 g/mol, XLogP of 3.02, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea is sourced from PubChem (CID 171545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).