1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea

C21H24F2N2O — CID 86876537

IUPAC1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea
SMILESCC(NC(=O)N(CC1CC1)C(C)c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O/c1-14(18-10-11-19(22)20(23)12-18)24-21(26)25(13-16-8-9-16)15(2)17-6-4-3-5-7-17/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,24,26)
InChIKeyHMVGHVQIXRIHIT-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.21
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea

1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea (PubChem CID 86876537) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea
PubChem CID86876537
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea
SMILESCC(NC(=O)N(CC1CC1)C(C)c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O/c1-14(18-10-11-19(22)20(23)12-18)24-21(26)25(13-16-8-9-16)15(2)17-6-4-3-5-7-17/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,24,26)
InChIKeyHMVGHVQIXRIHIT-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(cyclopropylmethyl)-3-[1-[3-(methanesulfonamido)phenyl]ethyl]-1-(1-phenylethyl)urea
CID 86876840
N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-phenylpentanamide
CID 31195240
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
1-(cyclobutylmethyl)-3-(4-hydroxycyclohexyl)-1-(1-phenylethyl)urea
CID 111450422
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111453817
N-[cyclopropyl(phenyl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43724263
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
(3S)-3-(carbamoylamino)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-phenylpropanamide
CID 26082762

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea (CID 86876537) is 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea is CC(NC(=O)N(CC1CC1)C(C)c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea?
The InChIKey is HMVGHVQIXRIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-14(18-10-11-19(22)20(23)12-18)24-21(26)25(13-16-8-9-16)15(2)17-6-4-3-5-7-17/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,24,26).
What are the key properties of 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea?
1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea has a molecular weight of 358.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 86876537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).