(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide

C16H23ClN4O2 — CID 95761695

IUPAC(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@@H](CNC(N)=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN4O2/c1-11(13-5-2-6-14(17)8-13)20-16(23)21-7-3-4-12(10-21)9-19-15(18)22/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,20,23)(H3,18,19,22)/t11-,12+/m1/s1
InChIKeyBMSDPBGASWMBIM-NEPJUHHUSA-N
MW338.84 g/mol
LogP2.49
Rot. Bonds4

About (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide

(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 95761695) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID95761695
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@@H](CNC(N)=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN4O2/c1-11(13-5-2-6-14(17)8-13)20-16(23)21-7-3-4-12(10-21)9-19-15(18)22/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,20,23)(H3,18,19,22)/t11-,12+/m1/s1
InChIKeyBMSDPBGASWMBIM-NEPJUHHUSA-N
XLogP2.49
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-amino-5-chlorobenzoyl)piperidin-3-yl]methylurea
CID 61109976
N-[1-(3-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54913622
[1-(4-chloropyridine-2-carbonyl)piperidin-3-yl]methylurea
CID 61053200
N-[1-(3-benzamidophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 87003800
(3S)-3-[[(2-chlorobenzoyl)amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 26323757
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455
2-(4-aminopiperidin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 81371581
[1-[2-(3-chlorophenyl)propanoyl]piperidin-3-yl]methanesulfonamide
CID 102602947
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218
(3R)-3-(hydroxymethyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 95969134
[1-(6-chloropyridazine-3-carbonyl)piperidin-3-yl]methylurea
CID 61053733
(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide (CID 95761695) is (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC[C@@H](CNC(N)=O)C1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is BMSDPBGASWMBIM-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-11(13-5-2-6-14(17)8-13)20-16(23)21-7-3-4-12(10-21)9-19-15(18)22/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,20,23)(H3,18,19,22)/t11-,12+/m1/s1.
What are the key properties of (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide?
(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 95761695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).