1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride

C25H28Cl2FN3O2 — CID 69411080

IUPAC1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride
SMILESCC(NC(=O)N(CCN)Cc1ccc(OCc2ccccc2)c(Cl)c1)c1ccc(F)cc1.Cl
InChIInChI=1S/C25H27ClFN3O2.ClH/c1-18(21-8-10-22(27)11-9-21)29-25(31)30(14-13-28)16-20-7-12-24(23(26)15-20)32-17-19-5-3-2-4-6-19;/h2-12,15,18H,13-14,16-17,28H2,1H3,(H,29,31);1H
InChIKeyLLIHPMHKGHBSOY-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.71
Rot. Bonds9

About 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride

1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride (PubChem CID 69411080) has the molecular formula C25H28Cl2FN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride
PubChem CID69411080
Molecular FormulaC25H28Cl2FN3O2
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Name1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride
SMILESCC(NC(=O)N(CCN)Cc1ccc(OCc2ccccc2)c(Cl)c1)c1ccc(F)cc1.Cl
InChIInChI=1S/C25H27ClFN3O2.ClH/c1-18(21-8-10-22(27)11-9-21)29-25(31)30(14-13-28)16-20-7-12-24(23(26)15-20)32-17-19-5-3-2-4-6-19;/h2-12,15,18H,13-14,16-17,28H2,1H3,(H,29,31);1H
InChIKeyLLIHPMHKGHBSOY-UHFFFAOYSA-N
XLogP5.71
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 69411081
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
N-(3-aminopropyl)-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylmethoxybenzamide
CID 71214624
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380
N-(2-aminoethyl)-3-chloro-N-(1-phenylethyl)-4-phenylmethoxybenzamide
CID 71215029
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
1-(2-aminoethyl)-3-(2-chlorophenyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]urea
CID 69402645
3-amino-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]propanamide
CID 119317323
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
5-[(4-fluorophenyl)methoxy]-4-oxo-N-[(1S)-1-phenylethyl]pyran-2-carboxamide
CID 42227199
2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetic acid
CID 51057233
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride (CID 69411080) is 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride is CC(NC(=O)N(CCN)Cc1ccc(OCc2ccccc2)c(Cl)c1)c1ccc(F)cc1.Cl.
What is the InChIKey of 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride?
The InChIKey is LLIHPMHKGHBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2.ClH/c1-18(21-8-10-22(27)11-9-21)29-25(31)30(14-13-28)16-20-7-12-24(23(26)15-20)32-17-19-5-3-2-4-6-19;/h2-12,15,18H,13-14,16-17,28H2,1H3,(H,29,31);1H.
What are the key properties of 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride?
1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride has a molecular weight of 492.42 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea;hydrochloride is sourced from PubChem (CID 69411080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).