(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone

C19H21N3O2 — CID 110798290

IUPAC(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-15-3-5-16(6-4-15)18(23)21-11-2-12-22(14-13-21)19(24)17-7-9-20-10-8-17/h3-10H,2,11-14H2,1H3
InChIKeyOAUNTABMFJAJKZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.38
Rot. Bonds2

About (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone

(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110798290) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110798290
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-15-3-5-16(6-4-15)18(23)21-11-2-12-22(14-13-21)19(24)17-7-9-20-10-8-17/h3-10H,2,11-14H2,1H3
InChIKeyOAUNTABMFJAJKZ-UHFFFAOYSA-N
XLogP2.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110798290) is (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OAUNTABMFJAJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-15-3-5-16(6-4-15)18(23)21-11-2-12-22(14-13-21)19(24)17-7-9-20-10-8-17/h3-10H,2,11-14H2,1H3.
What are the key properties of (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 323.40 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).