1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea

C28H39N7O — CID 121469145

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)NC1CCCCC1
InChIInChI=1S/C28H39N7O/c1-19(2)17-35(18-20(3)4)26-15-14-21(23-12-8-9-13-24(23)27-31-33-34-32-27)16-25(26)30-28(36)29-22-10-6-5-7-11-22/h8-9,12-16,19-20,22H,5-7,10-11,17-18H2,1-4H3,(H2,29,30,36)(H,31,32,33,34)
InChIKeyRJQMALRLUIVRBL-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.11
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea (PubChem CID 121469145) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea
PubChem CID121469145
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)NC1CCCCC1
InChIInChI=1S/C28H39N7O/c1-19(2)17-35(18-20(3)4)26-15-14-21(23-12-8-9-13-24(23)27-31-33-34-32-27)16-25(26)30-28(36)29-22-10-6-5-7-11-22/h8-9,12-16,19-20,22H,5-7,10-11,17-18H2,1-4H3,(H2,29,30,36)(H,31,32,33,34)
InChIKeyRJQMALRLUIVRBL-UHFFFAOYSA-N
XLogP6.11
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane
CID 144800518
N-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 158274303
N-[2-(dicyclopropylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 157471994
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
N-cyclohexyl-4-(2H-tetrazol-5-yl)benzamide
CID 23541044
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea
CID 123756802
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121469113

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea (CID 121469145) is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea is CC(C)CN(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea?
The InChIKey is RJQMALRLUIVRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-19(2)17-35(18-20(3)4)26-15-14-21(23-12-8-9-13-24(23)27-31-33-34-32-27)16-25(26)30-28(36)29-22-10-6-5-7-11-22/h8-9,12-16,19-20,22H,5-7,10-11,17-18H2,1-4H3,(H2,29,30,36)(H,31,32,33,34).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea?
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea has a molecular weight of 489.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 121469145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).