N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide

C21H29N3O4 — CID 155910427

IUPACN-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide
SMILESCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4/c1-28-18-12-15(21(27)23-16-8-5-9-16)10-11-17(18)24-19(25)13-22-20(26)14-6-3-2-4-7-14/h2-4,6-7,15-18H,5,8-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t15-,17+,18+/m0/s1
InChIKeyVNXZUFUKKCTIOQ-CGTJXYLNSA-N
MW387.48 g/mol
LogP1.38
Rot. Bonds7

About N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide

N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide (PubChem CID 155910427) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide
PubChem CID155910427
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide
SMILESCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4/c1-28-18-12-15(21(27)23-16-8-5-9-16)10-11-17(18)24-19(25)13-22-20(26)14-6-3-2-4-7-14/h2-4,6-7,15-18H,5,8-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t15-,17+,18+/m0/s1
InChIKeyVNXZUFUKKCTIOQ-CGTJXYLNSA-N
XLogP1.38
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

N-[2-[[(1R,2R,3R)-2,3-dihydroxycyclohexyl]amino]-2-oxoethyl]benzamide
CID 110158776
N-[(1R,2R,4S)-2-methoxy-4-(oxan-4-ylcarbamoyl)cyclohexyl]pyridine-4-carboxamide
CID 155917786
N-[2-(cyclopentylamino)-2-oxoethyl]-4-phenylbenzamide
CID 18129640
N-[2-(cyclopentylamino)-2-oxoethyl]-4-methylbenzamide
CID 1262280
methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
CID 155913537
N-[2-[[2-(aminomethyl)cyclohexyl]amino]-2-oxoethyl]benzamide;hydrochloride
CID 119611319
N-[2-[[1-(cyclopentylcarbamoyl)cyclohexyl]amino]-2-oxoethyl]benzamide
CID 3236722
N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide
CID 157016597
N-[2-oxo-2-[(4-pyridin-2-yloxyoxan-3-yl)amino]ethyl]benzamide
CID 156608743
N-[2-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 108550402
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
N-[2-(cyclopentylamino)-2-oxoethyl]-3,4-diethoxybenzamide
CID 26697465

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide (CID 155910427) is N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide is CO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide?
The InChIKey is VNXZUFUKKCTIOQ-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-28-18-12-15(21(27)23-16-8-5-9-16)10-11-17(18)24-19(25)13-22-20(26)14-6-3-2-4-7-14/h2-4,6-7,15-18H,5,8-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t15-,17+,18+/m0/s1.
What are the key properties of N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide?
N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide has a molecular weight of 387.48 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155910427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).