4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide

C22H30N6O3 — CID 167210636

IUPAC4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide
SMILESCNC/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc(-c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(29)26-20-5-3-4-18(11-20)17-8-6-16(7-9-17)10-21(12-22(30)27-31)28(24)14-19(23)13-25-2/h3-9,11,14,21,25,31H,10,12-13,23-24H2,1-2H3,(H,26,29)(H,27,30)/b19-14-
InChIKeyMFZJDSYTENQDOW-RGEXLXHISA-N
MW426.52 g/mol
LogP1.31
Rot. Bonds10

About 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide

4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide (PubChem CID 167210636) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide
PubChem CID167210636
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide
SMILESCNC/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc(-c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(29)26-20-5-3-4-18(11-20)17-8-6-16(7-9-17)10-21(12-22(30)27-31)28(24)14-19(23)13-25-2/h3-9,11,14,21,25,31H,10,12-13,23-24H2,1-2H3,(H,26,29)(H,27,30)/b19-14-
InChIKeyMFZJDSYTENQDOW-RGEXLXHISA-N
XLogP1.31
TPSA145.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide
CID 167210958
N-[3-[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]phenyl]acetamide
CID 58904339
[3-[4-(aminomethyl)phenyl]phenyl]urea
CID 141415129
ethyl 2-amino-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 91249652
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
4-(3-acetamidophenyl)benzoate
CID 86306420
2-[4-(3-acetamidophenyl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 90681433
5-(3-acetamidophenyl)-2-hydroxybenzoic acid
CID 10978560
N-[4-(3-acetamidophenyl)phenyl]-5-[methyl(pentyl)amino]pentanamide
CID 25029477
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
N'-(2-amino-2-oxoethyl)-N-[3-(3,4-dichlorophenyl)phenyl]-N'-methyloxamide
CID 71888764
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide?
The IUPAC name of 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide (CID 167210636) is 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide?
The canonical SMILES for 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide is CNC/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc(-c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide?
The InChIKey is MFZJDSYTENQDOW-RGEXLXHISA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15(29)26-20-5-3-4-18(11-20)17-8-6-16(7-9-17)10-21(12-22(30)27-31)28(24)14-19(23)13-25-2/h3-9,11,14,21,25,31H,10,12-13,23-24H2,1-2H3,(H,26,29)(H,27,30)/b19-14-.
What are the key properties of 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide?
4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide has a molecular weight of 426.52 g/mol, XLogP of 1.31, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-acetamidophenyl)phenyl]-3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxybutanamide is sourced from PubChem (CID 167210636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).