1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

C28H34N2O2 — CID 10550591

IUPAC1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)o2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2O2/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31)
InChIKeyPQLPKWPEJNNPJH-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.63
Rot. Bonds5

About 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10550591) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10550591
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)o2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2O2/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31)
InChIKeyPQLPKWPEJNNPJH-UHFFFAOYSA-N
XLogP7.63
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(2-ethyl-6-methylphenyl)-N-[1-(2-furyl)ethyl]-N-(2-methoxyethyl)thiourea
CID 3681425
Furan-2-carboxylic acid {2-[3-(2,6-diisopropyl-phenyl)-ureido]-1-phenyl-ethyl}-amide
CID 9980320
1-Furan-2-ylmethyl-3-(2-methoxy-phenyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 648191
3-Cyclohexyl-1-furan-2-ylmethyl-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 650246
1-(6,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-furan-2-ylmethyl-3-(2-methoxy-phenyl)-urea
CID 650392
N-(furan-2-ylmethyl)-1-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 653418
1-(2-Ethylphenyl)-3-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217828
N-[(5-{[butyl(ethyl)amino]methyl}-2-furyl)methyl]-N'-mesitylthiourea
CID 3530645
1-(2,6-Diisopropyl-phenyl)-3-{2-[(furan-2-ylmethyl)-amino]-2-phenyl-ethyl}-urea
CID 10454779
N-(2,6-dimethylphenyl)-5-phenylfuran-2-carboxamide
CID 54582609
(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134153508
N'-(2,6-dimethylphenyl)-N-[1-(2-furyl)ethyl]-N-(2-methoxyethyl)thiourea
CID 3681422

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10550591) is 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)o2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is PQLPKWPEJNNPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31).
What are the key properties of 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 430.59 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10550591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).