1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea

C16H19N5O — CID 146642384

IUPAC1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea
SMILESC=Nc1c(NC(=O)Nc2ccc(CC)cc2)c[nH]c1/C=N/C
InChIInChI=1S/C16H19N5O/c1-4-11-5-7-12(8-6-11)20-16(22)21-14-10-19-13(9-17-2)15(14)18-3/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22)/b17-9+
InChIKeyTZFQRURQVRMZBT-RQZCQDPDSA-N
MW297.36 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea

1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea (PubChem CID 146642384) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea
PubChem CID146642384
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea
SMILESC=Nc1c(NC(=O)Nc2ccc(CC)cc2)c[nH]c1/C=N/C
InChIInChI=1S/C16H19N5O/c1-4-11-5-7-12(8-6-11)20-16(22)21-14-10-19-13(9-17-2)15(14)18-3/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22)/b17-9+
InChIKeyTZFQRURQVRMZBT-RQZCQDPDSA-N
XLogP3.60
TPSA81.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(4-ethylphenyl)-3-methylurea
CID 54250791
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CID 23551476
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
(E)-2-N-(4-ethylphenyl)-3-methyliminoprop-1-ene-1,2-diamine
CID 178169838
1-(4-chlorophenyl)-3-[(Z)-(4-ethylphenyl)methylideneamino]urea
CID 110538497
1-(2,6-difluorophenyl)-3-(4-ethylphenyl)urea
CID 108991509
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
4-ethyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 63127797

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea (CID 146642384) is 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea is C=Nc1c(NC(=O)Nc2ccc(CC)cc2)c[nH]c1/C=N/C.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea?
The InChIKey is TZFQRURQVRMZBT-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N5O/c1-4-11-5-7-12(8-6-11)20-16(22)21-14-10-19-13(9-17-2)15(14)18-3/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22)/b17-9+.
What are the key properties of 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea?
1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea has a molecular weight of 297.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-(methylideneamino)-5-(methyliminomethyl)-1H-pyrrol-3-yl]urea is sourced from PubChem (CID 146642384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).