(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone

C16H22Cl2N2O — CID 95712034

IUPAC(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
SMILESCc1c(Cl)cc(C(=O)N2CCC[C@H](N(C)C)CC2)cc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-11-14(17)9-12(10-15(11)18)16(21)20-7-4-5-13(6-8-20)19(2)3/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyQEAXUWKVQACJCO-ZDUSSCGKSA-N
MW329.27 g/mol
LogP3.86
Rot. Bonds2

About (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone

(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone (PubChem CID 95712034) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
PubChem CID95712034
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
SMILESCc1c(Cl)cc(C(=O)N2CCC[C@H](N(C)C)CC2)cc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-11-14(17)9-12(10-15(11)18)16(21)20-7-4-5-13(6-8-20)19(2)3/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyQEAXUWKVQACJCO-ZDUSSCGKSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60589629
(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 56890134
(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 131917887
N-[4-[4-(dimethylamino)azepane-1-carbonyl]phenyl]acetamide
CID 136536271
[4-(dimethylamino)azepan-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56882588
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 77086648
(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
CID 63622744
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 77086875
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The IUPAC name of (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone (CID 95712034) is (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone is Cc1c(Cl)cc(C(=O)N2CCC[C@H](N(C)C)CC2)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The InChIKey is QEAXUWKVQACJCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-11-14(17)9-12(10-15(11)18)16(21)20-7-4-5-13(6-8-20)19(2)3/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone has a molecular weight of 329.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone is sourced from PubChem (CID 95712034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).