3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C19H27N3O2 — CID 119306810

IUPAC3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C19H27N3O2/c23-18(10-9-16-6-2-1-3-7-16)21-12-5-13-22(15-14-21)19(24)17-8-4-11-20-17/h1-3,6-7,17,20H,4-5,8-15H2
InChIKeyPIHZAOIRQMQNFC-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.43
Rot. Bonds4

About 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119306810) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID119306810
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C19H27N3O2/c23-18(10-9-16-6-2-1-3-7-16)21-12-5-13-22(15-14-21)19(24)17-8-4-11-20-17/h1-3,6-7,17,20H,4-5,8-15H2
InChIKeyPIHZAOIRQMQNFC-UHFFFAOYSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754752
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]piperidine-2-carboxamide
CID 119303603
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
(3-benzylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119320187
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744
[4-(2-hydroxyphenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 60715693
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 119306810) is 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)C2CCCN2)CC1.
What is the InChIKey of 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PIHZAOIRQMQNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(10-9-16-6-2-1-3-7-16)21-12-5-13-22(15-14-21)19(24)17-8-4-11-20-17/h1-3,6-7,17,20H,4-5,8-15H2.
What are the key properties of 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 329.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119306810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).