1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea

C14H19ClN2O — CID 108906578

IUPAC1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
SMILESCCCCCNC(=O)N/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-2-3-4-9-16-14(18)17-10-8-12-6-5-7-13(15)11-12/h5-8,10-11H,2-4,9H2,1H3,(H2,16,17,18)/b10-8+
InChIKeyBNTMGHMWAZRKDD-CSKARUKUSA-N
MW266.77 g/mol
LogP3.80
Rot. Bonds6

About 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea

1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea (PubChem CID 108906578) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
PubChem CID108906578
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
SMILESCCCCCNC(=O)N/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-2-3-4-9-16-14(18)17-10-8-12-6-5-7-13(15)11-12/h5-8,10-11H,2-4,9H2,1H3,(H2,16,17,18)/b10-8+
InChIKeyBNTMGHMWAZRKDD-CSKARUKUSA-N
XLogP3.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(3-chlorophenyl)ethenyl]-3-[3-(dimethylamino)propyl]urea
CID 108906605
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906477
2-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoylamino]acetic acid
CID 108906497
1-butyl-3-[(E)-2-(3-chlorophenyl)ethenyl]-1-methylurea
CID 108906642
1-[2-(4-bromophenyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
CID 108906770
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-propylurea
CID 108908294
1-[(E)-2-phenylethenyl]-3-propylurea
CID 108903089
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-[(2-bromophenyl)methyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
CID 108906751
1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907214
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906104

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea?
The IUPAC name of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea (CID 108906578) is 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea.
What is the SMILES notation for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea?
The canonical SMILES for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea is CCCCCNC(=O)N/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea?
The InChIKey is BNTMGHMWAZRKDD-CSKARUKUSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-2-3-4-9-16-14(18)17-10-8-12-6-5-7-13(15)11-12/h5-8,10-11H,2-4,9H2,1H3,(H2,16,17,18)/b10-8+.
What are the key properties of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea?
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea has a molecular weight of 266.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea is sourced from PubChem (CID 108906578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).