1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea

C27H36N6O3 — CID 170434097

IUPAC1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea
SMILESCOc1ccc(-c2ccc(NC(=O)N(C)C3CCC(C(C)(C)C)CC3)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-27(2,3)18-8-11-20(12-9-18)33(4)26(34)28-19-10-13-21(22(16-19)25-29-31-32-30-25)17-7-14-23(35-5)24(15-17)36-6/h7,10,13-16,18,20H,8-9,11-12H2,1-6H3,(H,28,34)(H,29,30,31,32)
InChIKeyFHFYGMKKKPTYMN-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.62
Rot. Bonds6

About 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea

1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea (PubChem CID 170434097) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea
PubChem CID170434097
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea
SMILESCOc1ccc(-c2ccc(NC(=O)N(C)C3CCC(C(C)(C)C)CC3)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-27(2,3)18-8-11-20(12-9-18)33(4)26(34)28-19-10-13-21(22(16-19)25-29-31-32-30-25)17-7-14-23(35-5)24(15-17)36-6/h7,10,13-16,18,20H,8-9,11-12H2,1-6H3,(H,28,34)(H,29,30,31,32)
InChIKeyFHFYGMKKKPTYMN-UHFFFAOYSA-N
XLogP5.62
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 166784768
N-[4-(1,3-benzodioxol-5-yl)-3-(2H-tetrazol-5-yl)phenyl]-4-tert-butylpiperidine-1-carboxamide
CID 170563741
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
trans-(1R,2R)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138696752
1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178778
cis-(1R,2S)-2-cyclohexyl-N-[4-(4-methoxy-3-methylphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696214
1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135151187
4-tert-butyl-N-[4-(1-methylindazol-5-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide
CID 170434075
1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 161394976
4-[4-[(4-methoxyphenyl)carbamoylamino]-2-(2H-tetrazol-5-yl)phenyl]-N,N-dimethylbenzamide
CID 11853644
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
CID 54573821

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea (CID 170434097) is 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea is COc1ccc(-c2ccc(NC(=O)N(C)C3CCC(C(C)(C)C)CC3)cc2-c2nn[nH]n2)cc1OC.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea?
The InChIKey is FHFYGMKKKPTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-27(2,3)18-8-11-20(12-9-18)33(4)26(34)28-19-10-13-21(22(16-19)25-29-31-32-30-25)17-7-14-23(35-5)24(15-17)36-6/h7,10,13-16,18,20H,8-9,11-12H2,1-6H3,(H,28,34)(H,29,30,31,32).
What are the key properties of 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea?
1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea has a molecular weight of 492.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea is sourced from PubChem (CID 170434097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).