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

C25H31N3O2 — CID 3992249

IUPAC3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
SMILESCCOc1ccccc1NC(=O)N(Cc1cccn1Cc1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H31N3O2/c1-5-30-24-11-7-6-10-23(24)26-25(29)28(19(2)3)18-22-9-8-16-27(22)17-21-14-12-20(4)13-15-21/h6-16,19H,5,17-18H2,1-4H3,(H,26,29)
InChIKeyNORTYMZYLRLGKQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.69
Rot. Bonds8

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

3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea (PubChem CID 3992249) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
PubChem CID3992249
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
SMILESCCOc1ccccc1NC(=O)N(Cc1cccn1Cc1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H31N3O2/c1-5-30-24-11-7-6-10-23(24)26-25(29)28(19(2)3)18-22-9-8-16-27(22)17-21-14-12-20(4)13-15-21/h6-16,19H,5,17-18H2,1-4H3,(H,26,29)
InChIKeyNORTYMZYLRLGKQ-UHFFFAOYSA-N
XLogP5.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3996002
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
3-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61181189
3-(2-ethoxyphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 42752576
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
CID 4299345
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42762739

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea (CID 3992249) is 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea is CCOc1ccccc1NC(=O)N(Cc1cccn1Cc1ccc(C)cc1)C(C)C.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea?
The InChIKey is NORTYMZYLRLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-30-24-11-7-6-10-23(24)26-25(29)28(19(2)3)18-22-9-8-16-27(22)17-21-14-12-20(4)13-15-21/h6-16,19H,5,17-18H2,1-4H3,(H,26,29).
What are the key properties of 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea?
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea has a molecular weight of 405.54 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 3992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).