1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea

C16H20ClN3O2 — CID 71792728

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c17-15-5-3-14(4-6-15)13-19-16(21)18-7-1-2-8-20-9-11-22-12-10-20/h3-6H,7-13H2,(H2,18,19,21)
InChIKeyIKXVUBDVFJUNRL-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.47
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea

1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea (PubChem CID 71792728) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea
PubChem CID71792728
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c17-15-5-3-14(4-6-15)13-19-16(21)18-7-1-2-8-20-9-11-22-12-10-20/h3-6H,7-13H2,(H2,18,19,21)
InChIKeyIKXVUBDVFJUNRL-UHFFFAOYSA-N
XLogP1.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.47
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-chlorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36874306
3-chloro-N-(4-morpholin-4-ylbut-2-ynyl)benzamide
CID 71792689
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 86916245
1-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ylethyl)urea
CID 33427522
1-[(4-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890774
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959825
2-(4-chlorophenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133204186
2-[acetyl(2-morpholin-4-ylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 113160614
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
3-[(4-chlorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)urea
CID 90607460
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 38949763
1-[(4-chlorophenyl)methyl]-3-[1-(2-morpholin-4-ylethyl)indol-5-yl]urea
CID 56549716

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea (CID 71792728) is 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea is O=C(NCC#CCN1CCOCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea?
The InChIKey is IKXVUBDVFJUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-15-5-3-14(4-6-15)13-19-16(21)18-7-1-2-8-20-9-11-22-12-10-20/h3-6H,7-13H2,(H2,18,19,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea?
1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea has a molecular weight of 321.81 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylbut-2-ynyl)urea is sourced from PubChem (CID 71792728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).