3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea

C21H21Cl2N3O — CID 4006830

IUPAC3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N3O/c1-15(16-8-4-3-5-9-16)26(14-17-10-7-13-25(17)2)21(27)24-19-12-6-11-18(22)20(19)23/h3-13,15H,14H2,1-2H3,(H,24,27)
InChIKeyPKHVHLNCZWPBHZ-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.13
Rot. Bonds5

About 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea

3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea (PubChem CID 4006830) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
PubChem CID4006830
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N3O/c1-15(16-8-4-3-5-9-16)26(14-17-10-7-13-25(17)2)21(27)24-19-12-6-11-18(22)20(19)23/h3-13,15H,14H2,1-2H3,(H,24,27)
InChIKeyPKHVHLNCZWPBHZ-UHFFFAOYSA-N
XLogP6.13
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3383199
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
CID 42760129
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3437303
1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 42760075
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
2-[(2,3-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768091
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
CID 4299345
3-(2,3-dichlorophenyl)-1-ethyl-1-phenylurea
CID 108991555
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
3-(2,3-dichlorophenyl)-1-phenyl-1-propan-2-ylurea
CID 3539470
1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea
CID 97019609
N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea (CID 4006830) is 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea is CC(c1ccccc1)N(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea?
The InChIKey is PKHVHLNCZWPBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-15(16-8-4-3-5-9-16)26(14-17-10-7-13-25(17)2)21(27)24-19-12-6-11-18(22)20(19)23/h3-13,15H,14H2,1-2H3,(H,24,27).
What are the key properties of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea?
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea has a molecular weight of 402.33 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 4006830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).