3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea

C18H25N3O2 — CID 42760083

IUPAC3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea
SMILESCCOc1ccc(NC(=O)N(Cc2cccn2C)C(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-5-23-17-10-8-15(9-11-17)19-18(22)21(14(2)3)13-16-7-6-12-20(16)4/h6-12,14H,5,13H2,1-4H3,(H,19,22)
InChIKeyGAUHRIMYXFAEQI-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.87
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea

3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea (PubChem CID 42760083) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea
PubChem CID42760083
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea
SMILESCCOc1ccc(NC(=O)N(Cc2cccn2C)C(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-5-23-17-10-8-15(9-11-17)19-18(22)21(14(2)3)13-16-7-6-12-20(16)4/h6-12,14H,5,13H2,1-4H3,(H,19,22)
InChIKeyGAUHRIMYXFAEQI-UHFFFAOYSA-N
XLogP3.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-butan-2-yl]-[(4-ethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7482382
2-[butan-2-yl-[(4-ethoxyphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4021391
N-(4-ethoxyphenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700746
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3373529
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057237
N-cyclopropyl-2-[(4-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4575090
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4538535
1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 42760075
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3999524
2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3965380
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea (CID 42760083) is 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea is CCOc1ccc(NC(=O)N(Cc2cccn2C)C(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea?
The InChIKey is GAUHRIMYXFAEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-23-17-10-8-15(9-11-17)19-18(22)21(14(2)3)13-16-7-6-12-20(16)4/h6-12,14H,5,13H2,1-4H3,(H,19,22).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea?
3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea has a molecular weight of 315.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 42760083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).