4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide

C13H19N3O2 — CID 113409672

IUPAC4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide
SMILESCCNC(=O)CCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H19N3O2/c1-2-16-12(17)7-8-15-9-10-3-5-11(6-4-10)13(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18)(H,16,17)
InChIKeyCOFSFGFDGGZODA-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.40
Rot. Bonds7

About 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide

4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide (PubChem CID 113409672) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide
PubChem CID113409672
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide
SMILESCCNC(=O)CCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H19N3O2/c1-2-16-12(17)7-8-15-9-10-3-5-11(6-4-10)13(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18)(H,16,17)
InChIKeyCOFSFGFDGGZODA-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
N-ethyl-3-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]propanamide
CID 173196459
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631
4-[(pent-3-ynylamino)methyl]benzamide
CID 116642949
4-[[2-[ethyl(propyl)amino]ethylamino]methyl]benzamide
CID 103720708
4-[(2-methylbutylamino)methyl]benzamide
CID 62693490
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
4-[[2-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 43232715
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide (CID 113409672) is 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide is CCNC(=O)CCNCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide?
The InChIKey is COFSFGFDGGZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-16-12(17)7-8-15-9-10-3-5-11(6-4-10)13(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide?
4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide has a molecular weight of 249.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide is sourced from PubChem (CID 113409672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).