(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

C24H40N4O — CID 165420728

IUPAC(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C24H40N4O/c1-26(2)23-10-9-22(18-27(3)19-23)24(29)25-14-11-20-12-15-28(16-13-20)17-21-7-5-4-6-8-21/h4-8,20,22-23H,9-19H2,1-3H3,(H,25,29)/t22-,23+/m1/s1
InChIKeyYZZMJYLFDWQDJT-PKTZIBPZSA-N
MW400.61 g/mol
LogP2.68
Rot. Bonds7

About (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (PubChem CID 165420728) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
PubChem CID165420728
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC Name(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C24H40N4O/c1-26(2)23-10-9-22(18-27(3)19-23)24(29)25-14-11-20-12-15-28(16-13-20)17-21-7-5-4-6-8-21/h4-8,20,22-23H,9-19H2,1-3H3,(H,25,29)/t22-,23+/m1/s1
InChIKeyYZZMJYLFDWQDJT-PKTZIBPZSA-N
XLogP2.68
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 136512544
(1S,3R,4R)-3-amino-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155509004
(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
CID 165427863
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
CID 165425374
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105487
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (CID 165420728) is (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is CN1C[C@H](C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC[C@H](N(C)C)C1.
What is the InChIKey of (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The InChIKey is YZZMJYLFDWQDJT-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H40N4O/c1-26(2)23-10-9-22(18-27(3)19-23)24(29)25-14-11-20-12-15-28(16-13-20)17-21-7-5-4-6-8-21/h4-8,20,22-23H,9-19H2,1-3H3,(H,25,29)/t22-,23+/m1/s1.
What are the key properties of (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide has a molecular weight of 400.61 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is sourced from PubChem (CID 165420728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).