3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide

C18H23N3O — CID 100621942

IUPAC3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1
InChIInChI=1S/C18H23N3O/c1-3-11-20-18(22)15-9-10-17(16(19)12-15)21-13(2)14-7-5-4-6-8-14/h4-10,12-13,21H,3,11,19H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyCGTOOMRTJSPJBS-ZDUSSCGKSA-N
MW297.40 g/mol
LogP3.58
Rot. Bonds6

About 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide

3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide (PubChem CID 100621942) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide
PubChem CID100621942
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1
InChIInChI=1S/C18H23N3O/c1-3-11-20-18(22)15-9-10-17(16(19)12-15)21-13(2)14-7-5-4-6-8-14/h4-10,12-13,21H,3,11,19H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyCGTOOMRTJSPJBS-ZDUSSCGKSA-N
XLogP3.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-phenylbutan-2-ylamino)-N-propylbenzamide
CID 133167175
3-amino-4-(1-phenylethylamino)benzamide
CID 43448333
3-amino-4-[[(1R)-1-phenylethyl]amino]benzamide
CID 93050367
3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82988580
3-amino-4-[1-(4-chlorophenyl)ethylamino]-N-methylbenzamide
CID 82991478
3-amino-4-(2-methoxyanilino)-N-propylbenzamide
CID 100629061
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
CID 99919199
3-amino-4-[[(2R)-butan-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 100619898
3-amino-N-ethyl-4-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100636946
3-amino-4-(2-ethoxyanilino)-N-propylbenzamide
CID 100629601
3-amino-4-(3,4-dichloroanilino)-N-propylbenzamide
CID 100628453
3-amino-N-methyl-4-(1-pyridin-3-ylethylamino)benzamide
CID 82988367

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide?
The IUPAC name of 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide (CID 100621942) is 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide is CCCNC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1.
What is the InChIKey of 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide?
The InChIKey is CGTOOMRTJSPJBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-11-20-18(22)15-9-10-17(16(19)12-15)21-13(2)14-7-5-4-6-8-14/h4-10,12-13,21H,3,11,19H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide?
3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide has a molecular weight of 297.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide is sourced from PubChem (CID 100621942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).