4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one

C15H23N3O — CID 102888622

IUPAC4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(CN)c2ccccc2)CC1=O
InChIInChI=1S/C15H23N3O/c1-17-8-5-9-18(12-15(17)19)11-14(10-16)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,16H2,1H3
InChIKeyRACIXNCKJIIIFQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.89
Rot. Bonds4

About 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one

4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888622) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888622
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(CN)c2ccccc2)CC1=O
InChIInChI=1S/C15H23N3O/c1-17-8-5-9-18(12-15(17)19)11-14(10-16)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,16H2,1H3
InChIKeyRACIXNCKJIIIFQ-UHFFFAOYSA-N
XLogP0.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-methylpiperazin-1-yl)-2-phenylpropan-1-amine
CID 93102230
4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 102888462
1-(3-amino-2-phenylpropyl)piperidin-2-one
CID 64538651
1-(3-amino-2-phenylpropyl)-N,N-dimethylpiperidin-4-amine
CID 43585763
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate
CID 102889466
3-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-amine
CID 62368084
4-(3-amino-2-phenylpropyl)morpholin-3-one
CID 79468237
4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888728
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one (CID 102888622) is 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(CC(CN)c2ccccc2)CC1=O.
What is the InChIKey of 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RACIXNCKJIIIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-17-8-5-9-18(12-15(17)19)11-14(10-16)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,16H2,1H3.
What are the key properties of 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one?
4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 261.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).