1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea

C26H33N3O2 — CID 3652209

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C26H33N3O2/c1-3-5-11-18-29(26(30)27-24-16-9-10-17-25(24)31-4-2)21-23-15-12-19-28(23)20-22-13-7-6-8-14-22/h6-10,12-17,19H,3-5,11,18,20-21H2,1-2H3,(H,27,30)
InChIKeyWZGQJZGJJUKVPN-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.16
Rot. Bonds11

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea (PubChem CID 3652209) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
PubChem CID3652209
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C26H33N3O2/c1-3-5-11-18-29(26(30)27-24-16-9-10-17-25(24)31-4-2)21-23-15-12-19-28(23)20-22-13-7-6-8-14-22/h6-10,12-17,19H,3-5,11,18,20-21H2,1-2H3,(H,27,30)
InChIKeyWZGQJZGJJUKVPN-UHFFFAOYSA-N
XLogP6.16
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3996002
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3365022
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea (CID 3652209) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea is CCCCCN(Cc1cccn1Cc1ccccc1)C(=O)Nc1ccccc1OCC.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea?
The InChIKey is WZGQJZGJJUKVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-5-11-18-29(26(30)27-24-16-9-10-17-25(24)31-4-2)21-23-15-12-19-28(23)20-22-13-7-6-8-14-22/h6-10,12-17,19H,3-5,11,18,20-21H2,1-2H3,(H,27,30).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea has a molecular weight of 419.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea is sourced from PubChem (CID 3652209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).