N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide

C21H23ClN2O3 — CID 71717108

IUPACN-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H23ClN2O3/c1-27-19-10-3-6-15(12-19)21(26)24-18-9-4-8-17(13-18)23-20(25)14-5-2-7-16(22)11-14/h2-3,5-7,10-12,17-18H,4,8-9,13H2,1H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyGDTCTGVPWSLKDA-ROUUACIJSA-N
MW386.88 g/mol
LogP3.82
Rot. Bonds5

About N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide

N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide (PubChem CID 71717108) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide
PubChem CID71717108
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H23ClN2O3/c1-27-19-10-3-6-15(12-19)21(26)24-18-9-4-8-17(13-18)23-20(25)14-5-2-7-16(22)11-14/h2-3,5-7,10-12,17-18H,4,8-9,13H2,1H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyGDTCTGVPWSLKDA-ROUUACIJSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide?
The IUPAC name of N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide (CID 71717108) is N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide?
The canonical SMILES for N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1.
What is the InChIKey of N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide?
The InChIKey is GDTCTGVPWSLKDA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-27-19-10-3-6-15(12-19)21(26)24-18-9-4-8-17(13-18)23-20(25)14-5-2-7-16(22)11-14/h2-3,5-7,10-12,17-18H,4,8-9,13H2,1H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide?
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide has a molecular weight of 386.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 71717108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).