2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide

C26H27ClN4O3 — CID 91444596

IUPAC2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
SMILES[H]/N=C(\CN)CC(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN4O3/c27-19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)30-26(33)24(31-25(32)16-20(29)17-28)15-6-18-4-2-1-3-5-18/h1-5,7-14,24,29H,6,15-17,28H2,(H,30,33)(H,31,32)/b29-20-
InChIKeyCZRFQKMHFDESIR-BRPDVVIDSA-N
MW478.98 g/mol
LogP4.56
Rot. Bonds11

About 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide

2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide (PubChem CID 91444596) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide.

Molecular Properties

Compound Name2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
PubChem CID91444596
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
SMILES[H]/N=C(\CN)CC(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN4O3/c27-19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)30-26(33)24(31-25(32)16-20(29)17-28)15-6-18-4-2-1-3-5-18/h1-5,7-14,24,29H,6,15-17,28H2,(H,30,33)(H,31,32)/b29-20-
InChIKeyCZRFQKMHFDESIR-BRPDVVIDSA-N
XLogP4.56
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215754
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215753
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009405
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
2-(carbamoylamino)-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 18160503
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159
4,5-diamino-N-(4-phenoxyphenyl)pentanamide
CID 74349728
(2S)-2-amino-N-[4-(4-fluorophenoxy)phenyl]-5-phenylpentanamide
CID 67009207

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide?
The IUPAC name of 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide (CID 91444596) is 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide.
What is the SMILES notation for 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide?
The canonical SMILES for 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide is [H]/N=C(\CN)CC(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide?
The InChIKey is CZRFQKMHFDESIR-BRPDVVIDSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c27-19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)30-26(33)24(31-25(32)16-20(29)17-28)15-6-18-4-2-1-3-5-18/h1-5,7-14,24,29H,6,15-17,28H2,(H,30,33)(H,31,32)/b29-20-.
What are the key properties of 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide?
2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide has a molecular weight of 478.98 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-iminobutanoyl)amino]-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide is sourced from PubChem (CID 91444596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).