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

C19H29N3O2 — CID 119710666

IUPAC(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)[C@@H](N)CC(C)C)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(2)12-17(20)19(24)22-9-5-8-21(10-11-22)18(23)16-7-4-6-15(3)13-16/h4,6-7,13-14,17H,5,8-12,20H2,1-3H3/t17-/m0/s1
InChIKeyQDQXWADBTHOUIV-KRWDZBQOSA-N
MW331.46 g/mol
LogP2.04
Rot. Bonds4

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

(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 119710666) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID119710666
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)[C@@H](N)CC(C)C)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(2)12-17(20)19(24)22-9-5-8-21(10-11-22)18(23)16-7-4-6-15(3)13-16/h4,6-7,13-14,17H,5,8-12,20H2,1-3H3/t17-/m0/s1
InChIKeyQDQXWADBTHOUIV-KRWDZBQOSA-N
XLogP2.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
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
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one (CID 119710666) is (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)[C@@H](N)CC(C)C)CC2)c1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is QDQXWADBTHOUIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(2)12-17(20)19(24)22-9-5-8-21(10-11-22)18(23)16-7-4-6-15(3)13-16/h4,6-7,13-14,17H,5,8-12,20H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 119710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).