(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea

C11H21N3O — CID 15585200

IUPAC(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea
SMILESCCCCCNC(=O)/N=C1\CCCN1C
InChIInChI=1S/C11H21N3O/c1-3-4-5-8-12-11(15)13-10-7-6-9-14(10)2/h3-9H2,1-2H3,(H,12,15)/b13-10+
InChIKeyCEXQOMJCTKXEHX-JLHYYAGUSA-N
MW211.31 g/mol
LogP2.01
Rot. Bonds4

About (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea

(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea (PubChem CID 15585200) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea.

Molecular Properties

Compound Name(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea
PubChem CID15585200
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea
SMILESCCCCCNC(=O)/N=C1\CCCN1C
InChIInChI=1S/C11H21N3O/c1-3-4-5-8-12-11(15)13-10-7-6-9-14(10)2/h3-9H2,1-2H3,(H,12,15)/b13-10+
InChIKeyCEXQOMJCTKXEHX-JLHYYAGUSA-N
XLogP2.01
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(2,6-diethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
CID 6445862
1-pentyl-3-(pentylcarbamoylimino)urea
CID 175865906
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
CID 6446893
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-hexadecyl-3-sulfonylurea
CID 87997477
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
methanesulfonic acid;1-methyl-2-octylidenepyrrolidine
CID 175874636
1-(2-morpholin-4-ylethyl)-3-pentylurea
CID 108988288
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
N-dodecyl-2-pyrrolidin-1-ylacetamide
CID 11971610

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea?
The IUPAC name of (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea (CID 15585200) is (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea.
What is the SMILES notation for (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea?
The canonical SMILES for (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea is CCCCCNC(=O)/N=C1\CCCN1C.
What is the InChIKey of (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea?
The InChIKey is CEXQOMJCTKXEHX-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H21N3O/c1-3-4-5-8-12-11(15)13-10-7-6-9-14(10)2/h3-9H2,1-2H3,(H,12,15)/b13-10+.
What are the key properties of (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea?
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea has a molecular weight of 211.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea is sourced from PubChem (CID 15585200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).