1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea

C21H41ClN2O — CID 20838004

IUPAC1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCl
InChIInChI=1S/C21H41ClN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-20-18-22/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-
InChIKeyCUGAVRCBULMRIZ-KTKRTIGZSA-N
MW373.03 g/mol
LogP6.56
Rot. Bonds18

About 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea

1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea (PubChem CID 20838004) has the molecular formula C21H41ClN2O and a molecular weight of 373.03 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea
PubChem CID20838004
Molecular FormulaC21H41ClN2O
Molecular Weight373.03 g/mol
Exact Mass372.29
IUPAC Name1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCl
InChIInChI=1S/C21H41ClN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-20-18-22/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-
InChIKeyCUGAVRCBULMRIZ-KTKRTIGZSA-N
XLogP6.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.03
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea (CID 20838004) is 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea?
The InChIKey is CUGAVRCBULMRIZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41ClN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-20-18-22/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-.
What are the key properties of 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea?
1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea has a molecular weight of 373.03 g/mol, XLogP of 6.56, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(Z)-octadec-9-enyl]urea is sourced from PubChem (CID 20838004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).