1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea

C20H21ClN2O — CID 90552935

IUPAC1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O/c1-20(2,3)16-10-12-17(13-11-16)23-19(24)22-14-6-8-15-7-4-5-9-18(15)21/h4-5,7,9-13H,14H2,1-3H3,(H2,22,23,24)
InChIKeyIYGKADOXOOSQSD-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.81
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea

1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea (PubChem CID 90552935) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
PubChem CID90552935
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O/c1-20(2,3)16-10-12-17(13-11-16)23-19(24)22-14-6-8-15-7-4-5-9-18(15)21/h4-5,7,9-13H,14H2,1-3H3,(H2,22,23,24)
InChIKeyIYGKADOXOOSQSD-UHFFFAOYSA-N
XLogP4.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
CID 90552926
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553652
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90548651
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
CID 58790058
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea (CID 90552935) is 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea is CC(C)(C)c1ccc(NC(=O)NCC#Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea?
The InChIKey is IYGKADOXOOSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-20(2,3)16-10-12-17(13-11-16)23-19(24)22-14-6-8-15-7-4-5-9-18(15)21/h4-5,7,9-13H,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea?
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea has a molecular weight of 340.85 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90552935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).