1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea

C12H22N2O3 — CID 111337512

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H22N2O3/c1-2-3-4-7-13-11(15)14-10-12(16)5-8-17-9-6-12/h2-3,16H,4-10H2,1H3,(H2,13,14,15)/b3-2+
InChIKeyPWGOMOCCHDLTPC-NSCUHMNNSA-N
MW242.32 g/mol
LogP0.79
Rot. Bonds5

About 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea

1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea (PubChem CID 111337512) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea
PubChem CID111337512
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H22N2O3/c1-2-3-4-7-13-11(15)14-10-12(16)5-8-17-9-6-12/h2-3,16H,4-10H2,1H3,(H2,13,14,15)/b3-2+
InChIKeyPWGOMOCCHDLTPC-NSCUHMNNSA-N
XLogP0.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-hydroxyoxan-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 110936098
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936095
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
(2S)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3,3-dimethylbutanamide
CID 58124625
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]pentanamide
CID 81131323
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-propylurea
CID 65121622
2-(1-aminocyclobutyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 81130546

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea (CID 111337512) is 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea is C/C=C/CCNC(=O)NCC1(O)CCOCC1.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea?
The InChIKey is PWGOMOCCHDLTPC-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-3-4-7-13-11(15)14-10-12(16)5-8-17-9-6-12/h2-3,16H,4-10H2,1H3,(H2,13,14,15)/b3-2+.
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea?
1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea has a molecular weight of 242.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[(E)-pent-3-enyl]urea is sourced from PubChem (CID 111337512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).