3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide

C20H22Cl2FN3O2 — CID 56513804

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O2/c1-13(15-10-18(23)17(22)11-16(15)21)25-19(27)8-9-24-20(28)26(2)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYXFPEGLREQHESN-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.54
Rot. Bonds7

About 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide (PubChem CID 56513804) has the molecular formula C20H22Cl2FN3O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
PubChem CID56513804
Molecular FormulaC20H22Cl2FN3O2
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O2/c1-13(15-10-18(23)17(22)11-16(15)21)25-19(27)8-9-24-20(28)26(2)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYXFPEGLREQHESN-UHFFFAOYSA-N
XLogP4.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51311614
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 56515220
N-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9232204
3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 56580420
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 112764256
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]propanamide
CID 56516603
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide (CID 56513804) is 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide is CC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide?
The InChIKey is YXFPEGLREQHESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O2/c1-13(15-10-18(23)17(22)11-16(15)21)25-19(27)8-9-24-20(28)26(2)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide has a molecular weight of 426.32 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 56513804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).