1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea

C18H21ClFN3O — CID 60605444

IUPAC1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H21ClFN3O/c1-22(2)17-8-7-13(10-16(17)20)11-21-18(24)23(3)12-14-5-4-6-15(19)9-14/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyFFNYRXLSAXWQPW-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.89
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea

1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea (PubChem CID 60605444) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
PubChem CID60605444
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H21ClFN3O/c1-22(2)17-8-7-13(10-16(17)20)11-21-18(24)23(3)12-14-5-4-6-15(19)9-14/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyFFNYRXLSAXWQPW-UHFFFAOYSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 60605391
1-[(3-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 38326031
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
CID 110301221
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 61118192
1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
CID 47127829
N-[(3-chlorophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 78771235
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 87008091
[4-[(3-chlorophenyl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61417217
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea (CID 60605444) is 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea is CN(Cc1cccc(Cl)c1)C(=O)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The InChIKey is FFNYRXLSAXWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-22(2)17-8-7-13(10-16(17)20)11-21-18(24)23(3)12-14-5-4-6-15(19)9-14/h4-10H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea has a molecular weight of 349.84 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea is sourced from PubChem (CID 60605444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).