1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

C16H20N4O2 — CID 135770473

IUPAC1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESCCCCOc1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C16H20N4O2/c1-2-3-11-22-15-8-6-13(7-9-15)19-16(21)20-18-12-14-5-4-10-17-14/h4-10,12,17H,2-3,11H2,1H3,(H2,19,20,21)/b18-12+
InChIKeyZCLIWOUEXQWBTP-LDADJPATSA-N
MW300.36 g/mol
LogP3.35
Rot. Bonds7

About 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (PubChem CID 135770473) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
PubChem CID135770473
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESCCCCOc1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C16H20N4O2/c1-2-3-11-22-15-8-6-13(7-9-15)19-16(21)20-18-12-14-5-4-10-17-14/h4-10,12,17H,2-3,11H2,1H3,(H2,19,20,21)/b18-12+
InChIKeyZCLIWOUEXQWBTP-LDADJPATSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 4930621
1-(4-butoxyphenyl)-3-[(4-methoxyphenyl)methylideneamino]urea
CID 19165743
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
1-(4-butoxyphenyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]urea
CID 19169367
2-(4-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 914097
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
CID 19169360
2-(4-methoxyphenyl)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 969187
N-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026508
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (CID 135770473) is 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is CCCCOc1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The InChIKey is ZCLIWOUEXQWBTP-LDADJPATSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-3-11-22-15-8-6-13(7-9-15)19-16(21)20-18-12-14-5-4-10-17-14/h4-10,12,17H,2-3,11H2,1H3,(H2,19,20,21)/b18-12+.
What are the key properties of 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea has a molecular weight of 300.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is sourced from PubChem (CID 135770473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).