1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

C21H22ClN3O3 — CID 20951376

IUPAC1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccn2Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-27-19-10-9-17(12-20(19)28-2)24-21(26)23-13-18-4-3-11-25(18)14-15-5-7-16(22)8-6-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyIWBFRENSTVOIHC-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.53
Rot. Bonds7

About 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 20951376) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID20951376
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccn2Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-27-19-10-9-17(12-20(19)28-2)24-21(26)23-13-18-4-3-11-25(18)14-15-5-7-16(22)8-6-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyIWBFRENSTVOIHC-UHFFFAOYSA-N
XLogP4.53
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 20951383
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 1483550
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20951156
2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 7151072
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
N-(3,4-dimethoxyphenyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124061
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951135
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19220838
3,4-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 20934132

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (CID 20951376) is 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2cccn2Cc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is IWBFRENSTVOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-19-10-9-17(12-20(19)28-2)24-21(26)23-13-18-4-3-11-25(18)14-15-5-7-16(22)8-6-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 399.88 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 20951376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).