3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide

C12H17N3O3 — CID 60864435

IUPAC3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC(N)=O)cc1N
InChIInChI=1S/C12H17N3O3/c1-18-10-5-4-8(7-9(10)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyKMAGHIQGCYQNMU-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.27
Rot. Bonds6

About 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide

3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide (PubChem CID 60864435) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide
PubChem CID60864435
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC(N)=O)cc1N
InChIInChI=1S/C12H17N3O3/c1-18-10-5-4-8(7-9(10)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyKMAGHIQGCYQNMU-UHFFFAOYSA-N
XLogP0.27
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
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3-amino-N-[3-(diethylamino)-3-oxopropyl]-4-methoxybenzamide
CID 61102199
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
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3-amino-N-(2-cyclopentylethyl)-4-methoxybenzamide
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4-amino-N-(3-aminopropyl)-3-methoxybenzamide
CID 89121865
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
3-amino-4-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
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4-amino-N-(5-amino-5-oxopentyl)-3-methylbenzamide
CID 106233185
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methoxybenzamide
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CID 79733246

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide?
The IUPAC name of 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide (CID 60864435) is 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide.
What is the SMILES notation for 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide?
The canonical SMILES for 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide is COc1ccc(C(=O)NCCCC(N)=O)cc1N.
What is the InChIKey of 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide?
The InChIKey is KMAGHIQGCYQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-10-5-4-8(7-9(10)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6,13H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide?
3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide has a molecular weight of 251.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide is sourced from PubChem (CID 60864435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).