1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C19H27N5O — CID 70779237

IUPAC1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H27N5O/c25-19(9-13-23-16-20-21-17-23)24-12-5-11-22(14-15-24)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2
InChIKeyOBSZRGOMOXRJMP-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.84
Rot. Bonds7

About 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 70779237) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID70779237
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H27N5O/c25-19(9-13-23-16-20-21-17-23)24-12-5-11-22(14-15-24)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2
InChIKeyOBSZRGOMOXRJMP-UHFFFAOYSA-N
XLogP1.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91837480
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
CID 122556951
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 70779237) is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is OBSZRGOMOXRJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c25-19(9-13-23-16-20-21-17-23)24-12-5-11-22(14-15-24)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2.
What are the key properties of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 70779237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).