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

C19H31N3O2 — CID 165427863

IUPAC(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1
InChIInChI=1S/C19H31N3O2/c1-21(2)17-10-9-16(13-22(3)14-17)19(23)20-12-11-15-7-5-6-8-18(15)24-4/h5-8,16-17H,9-14H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyYHRRZQYUOSGFDF-SJORKVTESA-N
MW333.48 g/mol
LogP1.63
Rot. Bonds6

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

(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide (PubChem CID 165427863) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
PubChem CID165427863
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1
InChIInChI=1S/C19H31N3O2/c1-21(2)17-10-9-16(13-22(3)14-17)19(23)20-12-11-15-7-5-6-8-18(15)24-4/h5-8,16-17H,9-14H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyYHRRZQYUOSGFDF-SJORKVTESA-N
XLogP1.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
CID 165425374
N-[2-(2-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 113411784
N-[4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 39930096
(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide
CID 171386219
(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
CID 165420728
N-[2-(2-methoxyphenyl)ethyl]-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 52907474
1-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 134046460
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
(3S,5S)-1-(cyclopropanecarbonyl)-N-[2-(2-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92998980
(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide
CID 176504767
1-butyl-N-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182002
1-acetyl-N-[2-(2-methoxyphenyl)ethyl]-6-(3-methylphenyl)piperidine-3-carboxamide
CID 42868375

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide (CID 165427863) is (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1CC[C@H](N(C)C)CN(C)C1.
What is the InChIKey of (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide?
The InChIKey is YHRRZQYUOSGFDF-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N3O2/c1-21(2)17-10-9-16(13-22(3)14-17)19(23)20-12-11-15-7-5-6-8-18(15)24-4/h5-8,16-17H,9-14H2,1-4H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of (3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide?
(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 1.63, 6 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-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide is sourced from PubChem (CID 165427863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).