1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine

C16H23N5O2 — CID 145012522

IUPAC1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CCNC(=O)CC2C)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C14H19N3O2.C2H4N2/c1-9-3-4-12(15)11(7-9)14(19)17-6-5-16-13(18)8-10(17)2;3-1-2-4/h3-4,7,10H,5-6,8,15H2,1-2H3,(H,16,18);1-4H/b;3-1+,4-2+
InChIKeyANLUDJPFVVASIF-BZGZIVBQSA-N
MW317.39 g/mol
LogP1.21
Rot. Bonds2

About 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine

1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine (PubChem CID 145012522) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine.

Molecular Properties

Compound Name1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine
PubChem CID145012522
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CCNC(=O)CC2C)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C14H19N3O2.C2H4N2/c1-9-3-4-12(15)11(7-9)14(19)17-6-5-16-13(18)8-10(17)2;3-1-2-4/h3-4,7,10H,5-6,8,15H2,1-2H3,(H,16,18);1-4H/b;3-1+,4-2+
InChIKeyANLUDJPFVVASIF-BZGZIVBQSA-N
XLogP1.21
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-methylbenzoyl)piperazin-2-one
CID 62510710
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
[5-amino-4-[(Z)-2-amino-4-iminobut-2-enimidoyl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 134547318
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 131131607
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
4-(2,5-dimethylbenzoyl)piperazin-2-one
CID 31096061
(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756335
2-[(3R)-1-(2-amino-5-methylbenzoyl)piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;ethane-1,2-diimine
CID 144616245

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine?
The IUPAC name of 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine (CID 145012522) is 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine.
What is the SMILES notation for 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine?
The canonical SMILES for 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine is Cc1ccc(N)c(C(=O)N2CCNC(=O)CC2C)c1.[H]/N=C/C=N/[H].
What is the InChIKey of 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine?
The InChIKey is ANLUDJPFVVASIF-BZGZIVBQSA-N. The full InChI is InChI=1S/C14H19N3O2.C2H4N2/c1-9-3-4-12(15)11(7-9)14(19)17-6-5-16-13(18)8-10(17)2;3-1-2-4/h3-4,7,10H,5-6,8,15H2,1-2H3,(H,16,18);1-4H/b;3-1+,4-2+.
What are the key properties of 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine?
1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine has a molecular weight of 317.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methylbenzoyl)-7-methyl-1,4-diazepan-5-one;ethane-1,2-diimine is sourced from PubChem (CID 145012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).