5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide

C22H30N6O4 — CID 91141603

IUPAC5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCCC(N)=O.Cc1ccc(N)cc1C(=O)NCCC(N)=O
InChIInChI=1S/2C11H15N3O2/c2*1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15/h2*2-3,6H,4-5,12H2,1H3,(H2,13,15)(H,14,16)
InChIKeyMODXECVGMKPVGJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.36
Rot. Bonds8

About 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide

5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide (PubChem CID 91141603) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
PubChem CID91141603
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCCC(N)=O.Cc1ccc(N)cc1C(=O)NCCC(N)=O
InChIInChI=1S/2C11H15N3O2/c2*1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15/h2*2-3,6H,4-5,12H2,1H3,(H2,13,15)(H,14,16)
InChIKeyMODXECVGMKPVGJ-UHFFFAOYSA-N
XLogP0.36
TPSA196.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzamide
CID 106233435
methyl 7-[(5-amino-2-methylbenzoyl)amino]heptanoate
CID 120619661
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
5-amino-N-carbamoyl-2-methylbenzamide
CID 130015000
5-amino-N-(2-ethoxyethyl)-2-methylbenzamide;hydrochloride
CID 120620370
methyl 6-[(5-amino-2-methylbenzoyl)amino]hexanoate;hydrochloride
CID 120617889
5-amino-2-methyl-N-(3-methylbut-2-enyl)benzamide
CID 106179725
4-amino-N-[2-(carbamoylamino)ethyl]-2-methylbenzamide
CID 83108050
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180
5-amino-N-(2,2-dimethylbutyl)-2-methylbenzamide
CID 103459942
N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
CID 84594465
5-amino-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 61290383

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide?
The IUPAC name of 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide (CID 91141603) is 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide?
The canonical SMILES for 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide is Cc1ccc(N)cc1C(=O)NCCC(N)=O.Cc1ccc(N)cc1C(=O)NCCC(N)=O.
What is the InChIKey of 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide?
The InChIKey is MODXECVGMKPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15N3O2/c2*1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15/h2*2-3,6H,4-5,12H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide?
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 0.36, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide is sourced from PubChem (CID 91141603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).