(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone

C20H25N3O — CID 95621591

IUPAC(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN([C@H](C)c3ccncc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-5-3-6-19(15-16)20(24)23-12-4-11-22(13-14-23)17(2)18-7-9-21-10-8-18/h3,5-10,15,17H,4,11-14H2,1-2H3/t17-/m1/s1
InChIKeyQPMKSXIFOSFHMA-QGZVFWFLSA-N
MW323.44 g/mol
LogP3.30
Rot. Bonds3

About (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95621591) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
PubChem CID95621591
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN([C@H](C)c3ccncc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-5-3-6-19(15-16)20(24)23-12-4-11-22(13-14-23)17(2)18-7-9-21-10-8-18/h3,5-10,15,17H,4,11-14H2,1-2H3/t17-/m1/s1
InChIKeyQPMKSXIFOSFHMA-QGZVFWFLSA-N
XLogP3.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide
CID 55565291
(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 38462791
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 136556893

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone (CID 95621591) is (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN([C@H](C)c3ccncc3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QPMKSXIFOSFHMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-5-3-6-19(15-16)20(24)23-12-4-11-22(13-14-23)17(2)18-7-9-21-10-8-18/h3,5-10,15,17H,4,11-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 323.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95621591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).