(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one

C19H31N3O — CID 119896976

IUPAC(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)C(C)(C)C)CCN1Cc1ccccc1
InChIInChI=1S/C19H31N3O/c1-15-10-11-21(18(23)17(20)19(2,3)4)12-13-22(15)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14,20H2,1-4H3/t15?,17-/m1/s1
InChIKeyCOIXUMYENINGJA-OMOCHNIRSA-N
MW317.48 g/mol
LogP2.48
Rot. Bonds3

About (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one

(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 119896976) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
PubChem CID119896976
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)C(C)(C)C)CCN1Cc1ccccc1
InChIInChI=1S/C19H31N3O/c1-15-10-11-21(18(23)17(20)19(2,3)4)12-13-22(15)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14,20H2,1-4H3/t15?,17-/m1/s1
InChIKeyCOIXUMYENINGJA-OMOCHNIRSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801303
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119896962
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-benzylacetamide
CID 119840188
4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one (CID 119896976) is (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one is CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CCN1Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is COIXUMYENINGJA-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15-10-11-21(18(23)17(20)19(2,3)4)12-13-22(15)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14,20H2,1-4H3/t15?,17-/m1/s1.
What are the key properties of (2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 317.48 g/mol, XLogP of 2.48, 3 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-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119896976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).