1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea

C21H22N4O4 — CID 90554549

IUPAC1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
SMILESCOc1cc(NC(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-28-18-12-16(13-19(14-18)29-2)24-20(26)22-9-3-4-15-5-7-17(8-6-15)25-11-10-23-21(25)27/h5-8,12-14H,9-11H2,1-2H3,(H,23,27)(H2,22,24,26)
InChIKeyWHIZOERMRFQMIO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.41
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea

1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea (PubChem CID 90554549) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
PubChem CID90554549
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
SMILESCOc1cc(NC(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-28-18-12-16(13-19(14-18)29-2)24-20(26)22-9-3-4-15-5-7-17(8-6-15)25-11-10-23-21(25)27/h5-8,12-14H,9-11H2,1-2H3,(H,23,27)(H2,22,24,26)
InChIKeyWHIZOERMRFQMIO-UHFFFAOYSA-N
XLogP2.41
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 18467672
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CID 1340180
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CID 4653125
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CID 5730621
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CID 16034657
1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71454051
1-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imidazolidin-2-one
CID 91755025
1-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imidazolidin-2-one
CID 122181277

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea (CID 90554549) is 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea is COc1cc(NC(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The InChIKey is WHIZOERMRFQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-12-16(13-19(14-18)29-2)24-20(26)22-9-3-4-15-5-7-17(8-6-15)25-11-10-23-21(25)27/h5-8,12-14H,9-11H2,1-2H3,(H,23,27)(H2,22,24,26).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea has a molecular weight of 394.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).