benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate

C23H28ClN3O3 — CID 70380131

IUPACbenzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)C1(N(C)C)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17-8-7-11-19(24)20(17)25-21(28)23(26(2)3)12-14-27(15-13-23)22(29)30-16-18-9-5-4-6-10-18/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyPYQNIYBQFLVZHY-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.32
Rot. Bonds5

About benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate

benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate (PubChem CID 70380131) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate
PubChem CID70380131
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namebenzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)C1(N(C)C)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17-8-7-11-19(24)20(17)25-21(28)23(26(2)3)12-14-27(15-13-23)22(29)30-16-18-9-5-4-6-10-18/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyPYQNIYBQFLVZHY-UHFFFAOYSA-N
XLogP4.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 70380170
1-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380293
1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 88621114
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 143194856
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-(2-chloro-6-methylphenyl)-1-phenylcyclopentane-1-carboxamide
CID 4060747
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate (CID 70380131) is benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate is Cc1cccc(Cl)c1NC(=O)C1(N(C)C)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate?
The InChIKey is PYQNIYBQFLVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-17-8-7-11-19(24)20(17)25-21(28)23(26(2)3)12-14-27(15-13-23)22(29)30-16-18-9-5-4-6-10-18/h4-11H,12-16H2,1-3H3,(H,25,28).
What are the key properties of benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate?
benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 70380131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).