(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide

C21H33N3O — CID 99970531

IUPAC(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(C)C3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-16-10-13-24(14-11-16)20-8-6-18(7-9-20)17(2)22-21(25)19-5-4-12-23(3)15-19/h6-9,16-17,19H,4-5,10-15H2,1-3H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyMNYGSQGRBNXNKG-HKUYNNGSSA-N
MW343.51 g/mol
LogP3.44
Rot. Bonds4

About (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide

(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 99970531) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID99970531
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(C)C3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-16-10-13-24(14-11-16)20-8-6-18(7-9-20)17(2)22-21(25)19-5-4-12-23(3)15-19/h6-9,16-17,19H,4-5,10-15H2,1-3H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyMNYGSQGRBNXNKG-HKUYNNGSSA-N
XLogP3.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
(3R)-1-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95904024
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
(3S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970387
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013631
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 99970017
(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95880424
1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013637
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013633

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide (CID 99970531) is (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide is CC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(C)C3)cc2)CC1.
What is the InChIKey of (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is MNYGSQGRBNXNKG-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-10-13-24(14-11-16)20-8-6-18(7-9-20)17(2)22-21(25)19-5-4-12-23(3)15-19/h6-9,16-17,19H,4-5,10-15H2,1-3H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 343.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 99970531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).