N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide

C24H31N3O2 — CID 58871609

IUPACN-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide
SMILESCC(=O)C(CCC/N=C(\C)N)NC(=O)C(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31N3O2/c1-17(24(29)27-23(18(2)28)10-7-15-26-19(3)25)16-20-11-13-22(14-12-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyKQDBCCMXCURBJI-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.76
Rot. Bonds10

About N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide

N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide (PubChem CID 58871609) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound NameN-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide
PubChem CID58871609
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide
SMILESCC(=O)C(CCC/N=C(\C)N)NC(=O)C(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31N3O2/c1-17(24(29)27-23(18(2)28)10-7-15-26-19(3)25)16-20-11-13-22(14-12-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyKQDBCCMXCURBJI-UHFFFAOYSA-N
XLogP3.76
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide
CID 170598416
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 146609585
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide?
The IUPAC name of N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide (CID 58871609) is N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide?
The canonical SMILES for N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide is CC(=O)C(CCC/N=C(\C)N)NC(=O)C(C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide?
The InChIKey is KQDBCCMXCURBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17(24(29)27-23(18(2)28)10-7-15-26-19(3)25)16-20-11-13-22(14-12-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3,(H2,25,26)(H,27,29).
What are the key properties of N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide?
N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide has a molecular weight of 393.53 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 58871609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).