[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C21H27N3O — CID 86800221

IUPAC[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCC(Cc1ccccc1)CN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H27N3O/c1-18(16-19-6-3-2-4-7-19)17-23-12-5-13-24(15-14-23)21(25)20-8-10-22-11-9-20/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyIDUGHYPRXVNPLH-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.11
Rot. Bonds5

About [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 86800221) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID86800221
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCC(Cc1ccccc1)CN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H27N3O/c1-18(16-19-6-3-2-4-7-19)17-23-12-5-13-24(15-14-23)21(25)20-8-10-22-11-9-20/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyIDUGHYPRXVNPLH-UHFFFAOYSA-N
XLogP3.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110884353
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 86800221) is [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is CC(Cc1ccccc1)CN1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IDUGHYPRXVNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-18(16-19-6-3-2-4-7-19)17-23-12-5-13-24(15-14-23)21(25)20-8-10-22-11-9-20/h2-4,6-11,18H,5,12-17H2,1H3.
What are the key properties of [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 337.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-3-phenylpropyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86800221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).