N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide

C15H22N4O2 — CID 63002831

IUPACN-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)N1CCNC(=O)CC1
InChIInChI=1S/C15H22N4O2/c1-10-12(16)4-3-5-13(10)18-15(21)11(2)19-8-6-14(20)17-7-9-19/h3-5,11H,6-9,16H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyJTDIYNJUEBSUBE-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.73
Rot. Bonds3

About N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide

N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide (PubChem CID 63002831) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide
PubChem CID63002831
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)N1CCNC(=O)CC1
InChIInChI=1S/C15H22N4O2/c1-10-12(16)4-3-5-13(10)18-15(21)11(2)19-8-6-14(20)17-7-9-19/h3-5,11H,6-9,16H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyJTDIYNJUEBSUBE-UHFFFAOYSA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-amino-2-methylphenyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)propanamide
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N-(3-amino-2-methylphenyl)-2-(2-methylimidazol-1-yl)propanamide
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(2S)-2-(3-oxopiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
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(2R)-N-(2-cyanophenyl)-2-(3-oxopiperazin-1-yl)propanamide
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N-(2-aminophenyl)-2-(4-ethylpiperazin-1-yl)propanamide
CID 16787878
2-piperazin-1-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
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N-(3-amino-2-methylphenyl)-2-(2,5-dimethylmorpholin-4-yl)propanamide
CID 43544182
1-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443547

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide (CID 63002831) is N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide is Cc1c(N)cccc1NC(=O)C(C)N1CCNC(=O)CC1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide?
The InChIKey is JTDIYNJUEBSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-12(16)4-3-5-13(10)18-15(21)11(2)19-8-6-14(20)17-7-9-19/h3-5,11H,6-9,16H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide?
N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide has a molecular weight of 290.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 63002831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).