N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

C25H31N3O5 — CID 132613300

IUPACN-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-3-22(25(30)26-20-9-5-6-10-20)27(17-18-12-14-21(33-2)15-13-18)24(29)16-19-8-4-7-11-23(19)28(31)32/h4,7-8,11-15,20,22H,3,5-6,9-10,16-17H2,1-2H3,(H,26,30)
InChIKeyANZICKORTSTGMW-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.01
Rot. Bonds10

About N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (PubChem CID 132613300) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
PubChem CID132613300
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-3-22(25(30)26-20-9-5-6-10-20)27(17-18-12-14-21(33-2)15-13-18)24(29)16-19-8-4-7-11-23(19)28(31)32/h4,7-8,11-15,20,22H,3,5-6,9-10,16-17H2,1-2H3,(H,26,30)
InChIKeyANZICKORTSTGMW-UHFFFAOYSA-N
XLogP4.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100582728
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611760
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 100567970
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131
N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132618164
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100597145
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595461
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548230

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (CID 132613300) is N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The InChIKey is ANZICKORTSTGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-22(25(30)26-20-9-5-6-10-20)27(17-18-12-14-21(33-2)15-13-18)24(29)16-19-8-4-7-11-23(19)28(31)32/h4,7-8,11-15,20,22H,3,5-6,9-10,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide has a molecular weight of 453.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 132613300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).