3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide

C21H27N3O2 — CID 119041393

IUPAC3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNC(=O)NCc2ccc(CC)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-3-12-22-20(25)19-7-5-6-18(13-19)15-24-21(26)23-14-17-10-8-16(4-2)9-11-17/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyKSZMTNXTFQDDGI-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.39
Rot. Bonds8

About 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide

3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide (PubChem CID 119041393) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
PubChem CID119041393
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNC(=O)NCc2ccc(CC)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-3-12-22-20(25)19-7-5-6-18(13-19)15-24-21(26)23-14-17-10-8-16(4-2)9-11-17/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyKSZMTNXTFQDDGI-UHFFFAOYSA-N
XLogP3.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041522
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
3-N-(4-ethylphenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050379
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]-N-propylbenzamide
CID 86996508
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide (CID 119041393) is 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CNC(=O)NCc2ccc(CC)cc2)c1.
What is the InChIKey of 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide?
The InChIKey is KSZMTNXTFQDDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-12-22-20(25)19-7-5-6-18(13-19)15-24-21(26)23-14-17-10-8-16(4-2)9-11-17/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide?
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide has a molecular weight of 353.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide is sourced from PubChem (CID 119041393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).