(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C22H30N4O — CID 97202274

IUPAC(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc([C@H](C(=O)N2CCCN(Cc3ccncc3)CC2)N(C)C)c1
InChIInChI=1S/C22H30N4O/c1-18-6-4-7-20(16-18)21(24(2)3)22(27)26-13-5-12-25(14-15-26)17-19-8-10-23-11-9-19/h4,6-11,16,21H,5,12-15,17H2,1-3H3/t21-/m1/s1
InChIKeyUXXIFWFSDPKPRS-OAQYLSRUSA-N
MW366.51 g/mol
LogP2.73
Rot. Bonds5

About (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 97202274) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID97202274
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc([C@H](C(=O)N2CCCN(Cc3ccncc3)CC2)N(C)C)c1
InChIInChI=1S/C22H30N4O/c1-18-6-4-7-20(16-18)21(24(2)3)22(27)26-13-5-12-25(14-15-26)17-19-8-10-23-11-9-19/h4,6-11,16,21H,5,12-15,17H2,1-3H3/t21-/m1/s1
InChIKeyUXXIFWFSDPKPRS-OAQYLSRUSA-N
XLogP2.73
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 97193821
4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
2-(dimethylamino)-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 72881733
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 103515239
4-[4-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 95123507
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 97202274) is (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is Cc1cccc([C@H](C(=O)N2CCCN(Cc3ccncc3)CC2)N(C)C)c1.
What is the InChIKey of (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UXXIFWFSDPKPRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18-6-4-7-20(16-18)21(24(2)3)22(27)26-13-5-12-25(14-15-26)17-19-8-10-23-11-9-19/h4,6-11,16,21H,5,12-15,17H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 366.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97202274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).