2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide

C18H25N3O3 — CID 166524286

IUPAC2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide
SMILESCOC1CCC(NC/C=C/C(=O)Nc2ccccc2C(N)=O)CC1
InChIInChI=1S/C18H25N3O3/c1-24-14-10-8-13(9-11-14)20-12-4-7-17(22)21-16-6-3-2-5-15(16)18(19)23/h2-7,13-14,20H,8-12H2,1H3,(H2,19,23)(H,21,22)/b7-4+
InChIKeyHKQVKFMPGOTKIX-QPJJXVBHSA-N
MW331.42 g/mol
LogP1.83
Rot. Bonds7

About 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide

2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide (PubChem CID 166524286) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide
PubChem CID166524286
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide
SMILESCOC1CCC(NC/C=C/C(=O)Nc2ccccc2C(N)=O)CC1
InChIInChI=1S/C18H25N3O3/c1-24-14-10-8-13(9-11-14)20-12-4-7-17(22)21-16-6-3-2-5-15(16)18(19)23/h2-7,13-14,20H,8-12H2,1H3,(H2,19,23)(H,21,22)/b7-4+
InChIKeyHKQVKFMPGOTKIX-QPJJXVBHSA-N
XLogP1.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
CID 144832768
2-(cyclopropylamino)benzamide
CID 119089293
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
2-[(2-cyclohexyloxyacetyl)amino]benzamide
CID 47242614
2-[[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6967475
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]benzamide
CID 17428682
ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 60968756
2-[(2-amino-4-methoxybutanoyl)amino]benzamide
CID 55080862
2-(cyanomethylamino)benzamide
CID 3086271
methyl 2-(cyclopropylamino)benzoate
CID 83697867

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide?
The IUPAC name of 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide (CID 166524286) is 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide?
The canonical SMILES for 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide is COC1CCC(NC/C=C/C(=O)Nc2ccccc2C(N)=O)CC1.
What is the InChIKey of 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide?
The InChIKey is HKQVKFMPGOTKIX-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-14-10-8-13(9-11-14)20-12-4-7-17(22)21-16-6-3-2-5-15(16)18(19)23/h2-7,13-14,20H,8-12H2,1H3,(H2,19,23)(H,21,22)/b7-4+.
What are the key properties of 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide?
2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide has a molecular weight of 331.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-[(4-methoxycyclohexyl)amino]but-2-enoyl]amino]benzamide is sourced from PubChem (CID 166524286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).