1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea

C18H17ClN2O3 — CID 90552926

IUPAC1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN2O3/c1-23-16-10-9-14(12-17(16)24-2)21-18(22)20-11-5-7-13-6-3-4-8-15(13)19/h3-4,6,8-10,12H,11H2,1-2H3,(H2,20,21,22)
InChIKeyXMXKCSAAPZSWGS-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.53
Rot. Bonds4

About 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea

1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 90552926) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID90552926
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN2O3/c1-23-16-10-9-14(12-17(16)24-2)21-18(22)20-11-5-7-13-6-3-4-8-15(13)19/h3-4,6,8-10,12H,11H2,1-2H3,(H2,20,21,22)
InChIKeyXMXKCSAAPZSWGS-UHFFFAOYSA-N
XLogP3.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.53
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-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90548664
1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579058
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-(2-methoxyphenyl)urea
CID 90552571
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90554417
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 121123334
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea (CID 90552926) is 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1OC.
What is the InChIKey of 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is XMXKCSAAPZSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-23-16-10-9-14(12-17(16)24-2)21-18(22)20-11-5-7-13-6-3-4-8-15(13)19/h3-4,6,8-10,12H,11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea?
1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 344.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 90552926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).