1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

C19H19ClN2O3 — CID 86876809

IUPAC1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-3-12-25-15-6-4-14(5-7-15)10-11-21-19(23)22-18-9-8-16(24-2)13-17(18)20/h1,4-9,13H,10-12H2,2H3,(H2,21,22,23)
InChIKeyIAFLVAVNXCICIJ-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.72
Rot. Bonds7

About 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (PubChem CID 86876809) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
PubChem CID86876809
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-3-12-25-15-6-4-14(5-7-15)10-11-21-19(23)22-18-9-8-16(24-2)13-17(18)20/h1,4-9,13H,10-12H2,2H3,(H2,21,22,23)
InChIKeyIAFLVAVNXCICIJ-UHFFFAOYSA-N
XLogP3.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415
1-(2-chloro-4-methoxyphenyl)-3-(2-phenoxyethyl)urea
CID 86862844
1-(2,6-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902007
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
1-[2-(4-bromophenyl)ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 108902358
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
1-(2,4-dimethylphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901898
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875421
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-hydroxybenzamide
CID 87384431

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (CID 86876809) is 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is C#CCOc1ccc(CCNC(=O)Nc2ccc(OC)cc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The InChIKey is IAFLVAVNXCICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-3-12-25-15-6-4-14(5-7-15)10-11-21-19(23)22-18-9-8-16(24-2)13-17(18)20/h1,4-9,13H,10-12H2,2H3,(H2,21,22,23).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea has a molecular weight of 358.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is sourced from PubChem (CID 86876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).