(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide

C15H18N4O4 — CID 108853428

IUPAC(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O4/c16-10-12(11-17-7-2-1-3-8-20)15(21)18-13-5-4-6-14(9-13)19(22)23/h4-6,9,11,17,20H,1-3,7-8H2,(H,18,21)/b12-11-
InChIKeyDLKSKIIZKZVUIX-QXMHVHEDSA-N
MW318.33 g/mol
LogP1.69
Rot. Bonds9

About (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853428) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853428
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O4/c16-10-12(11-17-7-2-1-3-8-20)15(21)18-13-5-4-6-14(9-13)19(22)23/h4-6,9,11,17,20H,1-3,7-8H2,(H,18,21)/b12-11-
InChIKeyDLKSKIIZKZVUIX-QXMHVHEDSA-N
XLogP1.69
TPSA128.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
N-(5-hydroxypentyl)-N'-(3-nitrophenyl)oxamide
CID 108513314
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853362
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide (CID 108853428) is (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/NCCCCCO)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DLKSKIIZKZVUIX-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H18N4O4/c16-10-12(11-17-7-2-1-3-8-20)15(21)18-13-5-4-6-14(9-13)19(22)23/h4-6,9,11,17,20H,1-3,7-8H2,(H,18,21)/b12-11-.
What are the key properties of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 318.33 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).