(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one

C12H25N3O — CID 93315574

IUPAC(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-3-4-6-11(13)12(16)15-8-5-7-14(2)9-10-15/h11H,3-10,13H2,1-2H3/t11-/m0/s1
InChIKeyLDNBVSOAYHFHDA-NSHDSACASA-N
MW227.35 g/mol
LogP0.67
Rot. Bonds4

About (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one

(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one (PubChem CID 93315574) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
PubChem CID93315574
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-3-4-6-11(13)12(16)15-8-5-7-14(2)9-10-15/h11H,3-10,13H2,1-2H3/t11-/m0/s1
InChIKeyLDNBVSOAYHFHDA-NSHDSACASA-N
XLogP0.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
(2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-1-one
CID 93339973
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
(2S)-2-amino-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 94907338
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654
2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 63626506
(2S)-2-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 95023526
(2S)-2-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one
CID 103831201
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one (CID 93315574) is (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one is CCCC[C@H](N)C(=O)N1CCCN(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one?
The InChIKey is LDNBVSOAYHFHDA-NSHDSACASA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-4-6-11(13)12(16)15-8-5-7-14(2)9-10-15/h11H,3-10,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one?
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one is sourced from PubChem (CID 93315574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).