4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide

C20H25N3O2 — CID 120609602

IUPAC4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)CCc1ccccc1N
InChIInChI=1S/C20H25N3O2/c1-13(2)22-20(25)16-8-10-18(14(3)12-16)23-19(24)11-9-15-6-4-5-7-17(15)21/h4-8,10,12-13H,9,11,21H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPEKYAYBAXAUFSM-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.29
Rot. Bonds6

About 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide

4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 120609602) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide
PubChem CID120609602
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)CCc1ccccc1N
InChIInChI=1S/C20H25N3O2/c1-13(2)22-20(25)16-8-10-18(14(3)12-16)23-19(24)11-9-15-6-4-5-7-17(15)21/h4-8,10,12-13H,9,11,21H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPEKYAYBAXAUFSM-UHFFFAOYSA-N
XLogP3.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.29
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-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
4-(4-aminobutanoylamino)-3-methyl-N-propan-2-ylbenzamide
CID 119300432
2-[3-(2-aminophenyl)propanoylamino]-4-chloro-N-propan-2-ylbenzamide;hydrochloride
CID 120608743
3-(2-aminophenyl)-N-(4-butoxy-2-methylphenyl)propanamide
CID 120609491
ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
CID 120611424
3-[3-(2-aminophenyl)propanoylamino]-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 120608755
4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 119300417
3-methyl-N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 86821541
3-[3-(2-aminophenyl)propanoylamino]-N,N,4-trimethylbenzamide;hydrochloride
CID 120608927
3-(2-aminophenyl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 43309199
3-(2-aminophenyl)-N-(3-methyl-4-pyridinyl)propanamide
CID 63670710
3-(2-aminophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 120608573

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide (CID 120609602) is 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)ccc1NC(=O)CCc1ccccc1N.
What is the InChIKey of 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is PEKYAYBAXAUFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)22-20(25)16-8-10-18(14(3)12-16)23-19(24)11-9-15-6-4-5-7-17(15)21/h4-8,10,12-13H,9,11,21H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide?
4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 339.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 120609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).