(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea

C16H23N3O — CID 6445862

IUPAC(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCCc1cccc(CC)c1NC(=O)/N=C1\CCCN1C
InChIInChI=1S/C16H23N3O/c1-4-12-8-6-9-13(5-2)15(12)18-16(20)17-14-10-7-11-19(14)3/h6,8-9H,4-5,7,10-11H2,1-3H3,(H,18,20)/b17-14+
InChIKeyMCKILCYWBREFSV-SAPNQHFASA-N
MW273.38 g/mol
LogP3.47
Rot. Bonds3

About (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea

(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea (PubChem CID 6445862) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
PubChem CID6445862
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCCc1cccc(CC)c1NC(=O)/N=C1\CCCN1C
InChIInChI=1S/C16H23N3O/c1-4-12-8-6-9-13(5-2)15(12)18-16(20)17-14-10-7-11-19(14)3/h6,8-9H,4-5,7,10-11H2,1-3H3,(H,18,20)/b17-14+
InChIKeyMCKILCYWBREFSV-SAPNQHFASA-N
XLogP3.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
CID 6446893
1-(1-methylpyrrolidin-2-ylidene)-3-naphthalen-1-ylurea
CID 54512666
(3Z)-1-ethyl-1-(2-ethylphenyl)-3-(1-methylpiperidin-2-ylidene)urea
CID 21413877
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
N-(2,6-diethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 18089552
4-tert-butyl-N-(2,6-diethylphenyl)piperazine-1-carboxamide
CID 113110317
N-(2,6-diethylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 75392697
(3Z)-1-ethyl-3-(1-methylpiperidin-2-ylidene)-1-phenylurea
CID 21413896
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
CID 164511448
2-N-(2,6-diethylphenyl)-1-N-propan-2-ylpyrazolidine-1,2-dicarboxamide
CID 3538975
N-(2,6-diethylphenyl)-2-(4-oxopiperidin-1-yl)propanamide
CID 82342699
N-(2,6-diethylphenyl)piperazine-1-carboxamide
CID 82090590

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The IUPAC name of (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea (CID 6445862) is (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea.
What is the SMILES notation for (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The canonical SMILES for (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea is CCc1cccc(CC)c1NC(=O)/N=C1\CCCN1C.
What is the InChIKey of (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The InChIKey is MCKILCYWBREFSV-SAPNQHFASA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-12-8-6-9-13(5-2)15(12)18-16(20)17-14-10-7-11-19(14)3/h6,8-9H,4-5,7,10-11H2,1-3H3,(H,18,20)/b17-14+.
What are the key properties of (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea has a molecular weight of 273.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea is sourced from PubChem (CID 6445862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).