1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

C20H25N3O — CID 70738183

IUPAC1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2ccncc2)CC1
InChIInChI=1S/C20H25N3O/c1-17-5-2-3-6-19(17)22-13-4-14-23(16-15-22)20(24)8-7-18-9-11-21-12-10-18/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3
InChIKeyDINRMPLETVJZFN-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 70738183) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID70738183
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2ccncc2)CC1
InChIInChI=1S/C20H25N3O/c1-17-5-2-3-6-19(17)22-13-4-14-23(16-15-22)20(24)8-7-18-9-11-21-12-10-18/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3
InChIKeyDINRMPLETVJZFN-UHFFFAOYSA-N
XLogP3.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (CID 70738183) is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is Cc1ccccc1N1CCCN(C(=O)CCc2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is DINRMPLETVJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-17-5-2-3-6-19(17)22-13-4-14-23(16-15-22)20(24)8-7-18-9-11-21-12-10-18/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3.
What are the key properties of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 70738183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).