(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide

C21H40N4O — CID 100671853

IUPAC(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCC1CCN(C[C@@H]2CCCN(C(=O)NC3CCN(C(C)C)CC3)C2)CC1
InChIInChI=1S/C21H40N4O/c1-17(2)24-13-8-20(9-14-24)22-21(26)25-10-4-5-19(16-25)15-23-11-6-18(3)7-12-23/h17-20H,4-16H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyXBHCKHWELNMTMC-IBGZPJMESA-N
MW364.58 g/mol
LogP3.01
Rot. Bonds4

About (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide

(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide (PubChem CID 100671853) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide
PubChem CID100671853
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCC1CCN(C[C@@H]2CCCN(C(=O)NC3CCN(C(C)C)CC3)C2)CC1
InChIInChI=1S/C21H40N4O/c1-17(2)24-13-8-20(9-14-24)22-21(26)25-10-4-5-19(16-25)15-23-11-6-18(3)7-12-23/h17-20H,4-16H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyXBHCKHWELNMTMC-IBGZPJMESA-N
XLogP3.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(cyclopentylmethyl)piperidin-4-yl]-3-methylpiperidine-1-carboxamide
CID 60600680
N-[1-(cyclohexylmethyl)piperidin-4-yl]-3-methylpiperidine-1-carboxamide
CID 60601133
3-(hydroxymethyl)-N-(4-methylcyclohexyl)piperidine-1-carboxamide
CID 110894815
2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]propanoic acid
CID 119135088
(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 124777449
2-(4-methylpiperidin-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 157336758
N-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 71867658
(3R)-N-benzyl-3-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 52505386
3-[(4-methylpiperidin-1-yl)methyl]-N-(1-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 56825492
3-(hydroxymethyl)-N-(1-propylpiperidin-4-yl)piperidine-1-carboxamide
CID 111508115
(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 119867618
2-[1-[(3-methylcyclobutyl)carbamoyl]piperidin-3-yl]acetic acid
CID 113467402

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide (CID 100671853) is (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide is CC1CCN(C[C@@H]2CCCN(C(=O)NC3CCN(C(C)C)CC3)C2)CC1.
What is the InChIKey of (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide?
The InChIKey is XBHCKHWELNMTMC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H40N4O/c1-17(2)24-13-8-20(9-14-24)22-21(26)25-10-4-5-19(16-25)15-23-11-6-18(3)7-12-23/h17-20H,4-16H2,1-3H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide?
(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide has a molecular weight of 364.58 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 100671853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).