1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea

C25H28N4O2 — CID 121485750

IUPAC1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea
SMILESCc1ccc(N(C)C(=O)N(C)c2ccccc2)cc1N(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-19-16-17-22(28(4)24(30)26(2)20-12-8-6-9-13-20)18-23(19)29(5)25(31)27(3)21-14-10-7-11-15-21/h6-18H,1-5H3
InChIKeyMHFQRGFBRLAHSI-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.38
Rot. Bonds4

About 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea

1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea (PubChem CID 121485750) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea
PubChem CID121485750
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea
SMILESCc1ccc(N(C)C(=O)N(C)c2ccccc2)cc1N(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-19-16-17-22(28(4)24(30)26(2)20-12-8-6-9-13-20)18-23(19)29(5)25(31)27(3)21-14-10-7-11-15-21/h6-18H,1-5H3
InChIKeyMHFQRGFBRLAHSI-UHFFFAOYSA-N
XLogP5.38
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-N-phenylpropanamide
CID 118680007
3-amino-N,4-dimethyl-N-phenylbenzamide
CID 16771335
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984
N,2-dimethyl-N-phenylbenzamide
CID 5222383
N-methyl-N-[methyl(phenyl)carbamoyl]acetamide
CID 59917803
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
N-methyl-N-phenylpyridin-1-ium-1-carboxamide
CID 11747011
1,3-bis(4-iodophenyl)-1,3-dimethylurea
CID 101347516
ethyl N-[3-(N-ethoxycarbonylanilino)-4-methylphenyl]-N-phenylcarbamate
CID 154140426
2-(2,4-dimethylphenyl)-N-methyl-N-phenylacetamide
CID 100585469
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea (CID 121485750) is 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea is Cc1ccc(N(C)C(=O)N(C)c2ccccc2)cc1N(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea?
The InChIKey is MHFQRGFBRLAHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-19-16-17-22(28(4)24(30)26(2)20-12-8-6-9-13-20)18-23(19)29(5)25(31)27(3)21-14-10-7-11-15-21/h6-18H,1-5H3.
What are the key properties of 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea?
1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea has a molecular weight of 416.53 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[2-methyl-5-[methyl-[methyl(phenyl)carbamoyl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 121485750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).