(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide

C21H35N3O2 — CID 165425374

IUPAC(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1
InChIInChI=1S/C21H35N3O2/c1-5-26-20-11-7-6-9-17(20)10-8-14-22-21(25)18-12-13-19(23(2)3)16-24(4)15-18/h6-7,9,11,18-19H,5,8,10,12-16H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyLTTBHIIXDYSBJF-MOPGFXCFSA-N
MW361.53 g/mol
LogP2.41
Rot. Bonds8

About (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide

(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide (PubChem CID 165425374) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
PubChem CID165425374
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1
InChIInChI=1S/C21H35N3O2/c1-5-26-20-11-7-6-9-17(20)10-8-14-22-21(25)18-12-13-19(23(2)3)16-24(4)15-18/h6-7,9,11,18-19H,5,8,10,12-16H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyLTTBHIIXDYSBJF-MOPGFXCFSA-N
XLogP2.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
CID 165427863
3-N-[3-(2-ethoxyphenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74240152
(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406
N-[3-(2-ethoxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100648316
(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669289
(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019320
(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
CID 165420728
N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 136563405
1-[(4-chlorophenyl)methylsulfonyl]-N-[3-(2-ethoxyphenyl)propyl]piperidine-4-carboxamide
CID 92678007
N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119772912
(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94021328
1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide (CID 165425374) is (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide is CCOc1ccccc1CCCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1.
What is the InChIKey of (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide?
The InChIKey is LTTBHIIXDYSBJF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-26-20-11-7-6-9-17(20)10-8-14-22-21(25)18-12-13-19(23(2)3)16-24(4)15-18/h6-7,9,11,18-19H,5,8,10,12-16H2,1-4H3,(H,22,25)/t18-,19+/m1/s1.
What are the key properties of (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide?
(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide is sourced from PubChem (CID 165425374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).