(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide

C19H29ClN4O — CID 97253562

IUPAC(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC[C@@H](N3CCN(C)CC3)C2)c(Cl)c1
InChIInChI=1S/C19H29ClN4O/c1-15-6-7-18(17(20)13-15)21-19(25)24-8-4-3-5-16(14-24)23-11-9-22(2)10-12-23/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyBSMMRWBEPNNIPK-MRXNPFEDSA-N
MW364.92 g/mol
LogP3.28
Rot. Bonds2

About (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide

(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide (PubChem CID 97253562) has the molecular formula C19H29ClN4O and a molecular weight of 364.92 g/mol. Its IUPAC name is (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
PubChem CID97253562
Molecular FormulaC19H29ClN4O
Molecular Weight364.92 g/mol
Exact Mass364.20
IUPAC Name(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC[C@@H](N3CCN(C)CC3)C2)c(Cl)c1
InChIInChI=1S/C19H29ClN4O/c1-15-6-7-18(17(20)13-15)21-19(25)24-8-4-3-5-16(14-24)23-11-9-22(2)10-12-23/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyBSMMRWBEPNNIPK-MRXNPFEDSA-N
XLogP3.28
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253561
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
N-(5-chloro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 20920182
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083
(3R)-N-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253657
N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
CID 91914761
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
CID 45245976
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The IUPAC name of (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide (CID 97253562) is (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide.
What is the SMILES notation for (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The canonical SMILES for (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCC[C@@H](N3CCN(C)CC3)C2)c(Cl)c1.
What is the InChIKey of (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
The InChIKey is BSMMRWBEPNNIPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29ClN4O/c1-15-6-7-18(17(20)13-15)21-19(25)24-8-4-3-5-16(14-24)23-11-9-22(2)10-12-23/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide?
(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide has a molecular weight of 364.92 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide is sourced from PubChem (CID 97253562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).