(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C16H23N3O2 — CID 119282271

IUPAC(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)[C@H](C)N)CC2)c1
InChIInChI=1S/C16H23N3O2/c1-12-5-3-6-14(11-12)16(21)19-8-4-7-18(9-10-19)15(20)13(2)17/h3,5-6,11,13H,4,7-10,17H2,1-2H3/t13-/m0/s1
InChIKeyCWYMSQGEZWTTGL-ZDUSSCGKSA-N
MW289.38 g/mol
LogP1.02
Rot. Bonds2

About (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119282271) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID119282271
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)[C@H](C)N)CC2)c1
InChIInChI=1S/C16H23N3O2/c1-12-5-3-6-14(11-12)16(21)19-8-4-7-18(9-10-19)15(20)13(2)17/h3,5-6,11,13H,4,7-10,17H2,1-2H3/t13-/m0/s1
InChIKeyCWYMSQGEZWTTGL-ZDUSSCGKSA-N
XLogP1.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786261
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
2-cyclopentyl-1-[4-(3-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110354943
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 119282271) is (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)[C@H](C)N)CC2)c1.
What is the InChIKey of (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CWYMSQGEZWTTGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-5-3-6-14(11-12)16(21)19-8-4-7-18(9-10-19)15(20)13(2)17/h3,5-6,11,13H,4,7-10,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 289.38 g/mol, XLogP of 1.02, 2 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-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119282271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).