(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide

C21H33N3O — CID 120634706

IUPAC(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCN1
InChIInChI=1S/C21H33N3O/c1-17-14-20(10-11-22-17)21(25)23-15-18-6-8-19(9-7-18)16-24-12-4-2-3-5-13-24/h6-9,17,20,22H,2-5,10-16H2,1H3,(H,23,25)/t17-,20-/m0/s1
InChIKeyGMJULVHWFUVVAO-PXNSSMCTSA-N
MW343.51 g/mol
LogP3.07
Rot. Bonds5

About (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120634706) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
PubChem CID120634706
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCN1
InChIInChI=1S/C21H33N3O/c1-17-14-20(10-11-22-17)21(25)23-15-18-6-8-19(9-7-18)16-24-12-4-2-3-5-13-24/h6-9,17,20,22H,2-5,10-16H2,1H3,(H,23,25)/t17-,20-/m0/s1
InChIKeyGMJULVHWFUVVAO-PXNSSMCTSA-N
XLogP3.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120633174
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
(2S,4S)-2-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120633399
(2S,4S)-N-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120619607
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119836228
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide (CID 120634706) is (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCN1.
What is the InChIKey of (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is GMJULVHWFUVVAO-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-14-20(10-11-22-17)21(25)23-15-18-6-8-19(9-7-18)16-24-12-4-2-3-5-13-24/h6-9,17,20,22H,2-5,10-16H2,1H3,(H,23,25)/t17-,20-/m0/s1.
What are the key properties of (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 343.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120634706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).