4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one

C14H27N3O2 — CID 102888805

IUPAC4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H27N3O2/c1-11(2)7-12(9-15)8-13(18)17-6-4-5-16(3)14(19)10-17/h11-12H,4-10,15H2,1-3H3/t12-/m0/s1
InChIKeyGLAMYSJJXUPPFH-LBPRGKRZSA-N
MW269.39 g/mol
LogP0.69
Rot. Bonds5

About 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one

4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888805) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888805
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H27N3O2/c1-11(2)7-12(9-15)8-13(18)17-6-4-5-16(3)14(19)10-17/h11-12H,4-10,15H2,1-3H3/t12-/m0/s1
InChIKeyGLAMYSJJXUPPFH-LBPRGKRZSA-N
XLogP0.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 110708045
4-(4-amino-3-methoxybutanoyl)-1-methylpiperazin-2-one
CID 103156005
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888829
1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107036798
4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
CID 102892849
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
CID 102889015
(3S)-3-(aminomethyl)-1-(3-methoxy-3-methylpiperidin-1-yl)-5-methylhexan-1-one
CID 107392505
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 104874375
3-methyl-1-(3-methylbutanoyl)imidazolidin-4-one
CID 131020239
3-ethyl-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 178004280
1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one (CID 102888805) is 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one is CC(C)C[C@H](CN)CC(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is GLAMYSJJXUPPFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-11(2)7-12(9-15)8-13(18)17-6-4-5-16(3)14(19)10-17/h11-12H,4-10,15H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one?
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 269.39 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).