(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide

C18H27N3O2 — CID 92891338

IUPAC(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC)C2)c1
InChIInChI=1S/C18H27N3O2/c1-4-13(2)20-17(22)15-8-5-7-14(11-15)16-9-6-10-21(12-16)18(23)19-3/h5,7-8,11,13,16H,4,6,9-10,12H2,1-3H3,(H,19,23)(H,20,22)/t13-,16+/m0/s1
InChIKeyNLCIYNSVXSEVJT-XJKSGUPXSA-N
MW317.43 g/mol
LogP2.73
Rot. Bonds4

About (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide

(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide (PubChem CID 92891338) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
PubChem CID92891338
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC)C2)c1
InChIInChI=1S/C18H27N3O2/c1-4-13(2)20-17(22)15-8-5-7-14(11-15)16-9-6-10-21(12-16)18(23)19-3/h5,7-8,11,13,16H,4,6,9-10,12H2,1-3H3,(H,19,23)(H,20,22)/t13-,16+/m0/s1
InChIKeyNLCIYNSVXSEVJT-XJKSGUPXSA-N
XLogP2.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891172
(3R)-3-[3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891474
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
(3S)-N-methyl-3-[3-[(4-propan-2-ylphenyl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891393
(3R)-N-methyl-3-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92891498
3-[3-(cyclopropylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789048
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 50789043
(3R)-N-ethyl-3-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891102
(3R)-3-[3-[(2-fluorophenyl)carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891396
(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide (CID 92891338) is (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide is CC[C@H](C)NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC)C2)c1.
What is the InChIKey of (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is NLCIYNSVXSEVJT-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-13(2)20-17(22)15-8-5-7-14(11-15)16-9-6-10-21(12-16)18(23)19-3/h5,7-8,11,13,16H,4,6,9-10,12H2,1-3H3,(H,19,23)(H,20,22)/t13-,16+/m0/s1.
What are the key properties of (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 92891338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).