4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one

C16H23N3O2 — CID 102888728

IUPAC4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(CN)Cc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O2/c1-18-8-5-9-19(12-15(18)20)16(21)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3
InChIKeyHQXPGNPCHGMNKO-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.49
Rot. Bonds4

About 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one

4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888728) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888728
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(CN)Cc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O2/c1-18-8-5-9-19(12-15(18)20)16(21)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3
InChIKeyHQXPGNPCHGMNKO-UHFFFAOYSA-N
XLogP0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
4-[2-(aminomethyl)-3-phenylpropanoyl]piperazine-2,6-dione
CID 66082928
2-(aminomethyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 102956893
2-(aminomethyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 63972715
2-(4-methyl-3-oxopiperazine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 19753935
4-(6-amino-2-methylheptanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888932
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
2-(aminomethyl)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-phenylpropan-1-one
CID 81203805
2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 62081897
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888795

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one (CID 102888728) is 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)C(CN)Cc2ccccc2)CC1=O.
What is the InChIKey of 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is HQXPGNPCHGMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-8-5-9-19(12-15(18)20)16(21)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 289.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).