1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea

C22H21FN4O2 — CID 86988170

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21FN4O2/c1-27(15-16-7-5-8-17(23)13-16)22(29)26-20-12-6-11-19(14-20)25-21(28)24-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,26,29)(H2,24,25,28)
InChIKeyDJRRCJKESJUXSV-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.13
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea

1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea (PubChem CID 86988170) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
PubChem CID86988170
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21FN4O2/c1-27(15-16-7-5-8-17(23)13-16)22(29)26-20-12-6-11-19(14-20)25-21(28)24-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,26,29)(H2,24,25,28)
InChIKeyDJRRCJKESJUXSV-UHFFFAOYSA-N
XLogP5.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 55698533
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78875031
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 86988801
(2S)-2-[(3-fluorophenyl)methyl-methylamino]-N-phenylpropanamide
CID 8516170

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea (CID 86988170) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea is CN(Cc1cccc(F)c1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea?
The InChIKey is DJRRCJKESJUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-27(15-16-7-5-8-17(23)13-16)22(29)26-20-12-6-11-19(14-20)25-21(28)24-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,26,29)(H2,24,25,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea has a molecular weight of 392.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 86988170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).