1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea

C27H31N5O3 — CID 70325803

IUPAC1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(CC4=CC=CCC4)N=C3N)cc2)c1
InChIInChI=1S/C27H31N5O3/c1-27(16-19-7-4-3-5-8-19)24(33)32(25(28)31-27)18-21-13-11-20(12-14-21)17-29-26(34)30-22-9-6-10-23(15-22)35-2/h3-4,6-7,9-15H,5,8,16-18H2,1-2H3,(H2,28,31)(H2,29,30,34)
InChIKeyWZRBFTBQGZFCPI-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.10
Rot. Bonds8

About 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea

1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 70325803) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID70325803
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(CC4=CC=CCC4)N=C3N)cc2)c1
InChIInChI=1S/C27H31N5O3/c1-27(16-19-7-4-3-5-8-19)24(33)32(25(28)31-27)18-21-13-11-20(12-14-21)17-29-26(34)30-22-9-6-10-23(15-22)35-2/h3-4,6-7,9-15H,5,8,16-18H2,1-2H3,(H2,28,31)(H2,29,30,34)
InChIKeyWZRBFTBQGZFCPI-UHFFFAOYSA-N
XLogP4.10
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

CID 145460572
CID 145460572
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
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CID 108869139
2-amino-3-[[3-(cyclopropen-1-yl)phenyl]methyl]-5-[(3-methoxyphenyl)methyl]-5-methylimidazol-4-one
CID 145462137
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one
CID 146763115
1-(3-methoxyphenyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 55483301
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]-3-fluorophenyl]methyl]-3-(3-aminophenyl)urea
CID 70141504
6-N-(3-methoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109098040
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
1-(3-methoxyphenyl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53089967
1-(3-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea (CID 70325803) is 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(CC4=CC=CCC4)N=C3N)cc2)c1.
What is the InChIKey of 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is WZRBFTBQGZFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-27(16-19-7-4-3-5-8-19)24(33)32(25(28)31-27)18-21-13-11-20(12-14-21)17-29-26(34)30-22-9-6-10-23(15-22)35-2/h3-4,6-7,9-15H,5,8,16-18H2,1-2H3,(H2,28,31)(H2,29,30,34).
What are the key properties of 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea?
1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 473.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 70325803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).