1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea

C18H22FN3O — CID 47052737

IUPAC1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNCc2ccccc2F)cc1
InChIInChI=1S/C18H22FN3O/c1-13(2)21-18(23)22-16-9-7-14(8-10-16)11-20-12-15-5-3-4-6-17(15)19/h3-10,13,20H,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyBDVGHSIMUQIEKN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 47052737) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID47052737
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNCc2ccccc2F)cc1
InChIInChI=1S/C18H22FN3O/c1-13(2)21-18(23)22-16-9-7-14(8-10-16)11-20-12-15-5-3-4-6-17(15)19/h3-10,13,20H,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyBDVGHSIMUQIEKN-UHFFFAOYSA-N
XLogP3.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 38196539
1-[4-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080
N-[4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
CID 38157936
1-[4-[(1H-indol-4-ylmethylamino)methyl]phenyl]-3-propan-2-ylurea
CID 119110190
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
CID 47052758
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
1-[4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]phenyl]-3-propan-2-ylurea
CID 47052745
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
2-naphthalen-1-yl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38175338

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea (CID 47052737) is 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(CNCc2ccccc2F)cc1.
What is the InChIKey of 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is BDVGHSIMUQIEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13(2)21-18(23)22-16-9-7-14(8-10-16)11-20-12-15-5-3-4-6-17(15)19/h3-10,13,20H,11-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 315.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 47052737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).