N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide

C20H25N3O4 — CID 74637625

IUPACN-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
SMILESCCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H25N3O4/c1-3-19(15-6-12-18(27-2)13-7-15)22-20(24)5-4-14-21-16-8-10-17(11-9-16)23(25)26/h6-13,19,21H,3-5,14H2,1-2H3,(H,22,24)
InChIKeyBRWWSCTUYRXISE-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.06
Rot. Bonds10

About N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide

N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide (PubChem CID 74637625) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
PubChem CID74637625
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
SMILESCCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H25N3O4/c1-3-19(15-6-12-18(27-2)13-7-15)22-20(24)5-4-14-21-16-8-10-17(11-9-16)23(25)26/h6-13,19,21H,3-5,14H2,1-2H3,(H,22,24)
InChIKeyBRWWSCTUYRXISE-UHFFFAOYSA-N
XLogP4.06
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
4-amino-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 43708620
3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 67673795
N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
CID 51211735
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309061
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
CID 119199256
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
2-(4-methoxyphenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 46763951

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide?
The IUPAC name of N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide (CID 74637625) is N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide is CCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide?
The InChIKey is BRWWSCTUYRXISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-19(15-6-12-18(27-2)13-7-15)22-20(24)5-4-14-21-16-8-10-17(11-9-16)23(25)26/h6-13,19,21H,3-5,14H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide?
N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide has a molecular weight of 371.44 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 74637625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).