N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide

C24H23N3O4 — CID 2933649

IUPACN-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide
SMILESCCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H23N3O4/c1-2-3-14-25-24(29)22(16-17-8-6-11-19(15-17)27(30)31)26-23(28)21-13-7-10-18-9-4-5-12-20(18)21/h4-13,15-16H,2-3,14H2,1H3,(H,25,29)(H,26,28)
InChIKeyOOVSBCQRWBXERZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.44
Rot. Bonds8

About N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide

N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide (PubChem CID 2933649) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide
PubChem CID2933649
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC NameN-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide
SMILESCCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H23N3O4/c1-2-3-14-25-24(29)22(16-17-8-6-11-19(15-17)27(30)31)26-23(28)21-13-7-10-18-9-4-5-12-20(18)21/h4-13,15-16H,2-3,14H2,1H3,(H,25,29)(H,26,28)
InChIKeyOOVSBCQRWBXERZ-UHFFFAOYSA-N
XLogP4.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
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CID 175665284
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014
2-[[2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 2896861
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 35596904
2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496797
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
CID 6153397
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide (CID 2933649) is N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide is CCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide?
The InChIKey is OOVSBCQRWBXERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-2-3-14-25-24(29)22(16-17-8-6-11-19(15-17)27(30)31)26-23(28)21-13-7-10-18-9-4-5-12-20(18)21/h4-13,15-16H,2-3,14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide?
N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 2933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).