1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

C31H29ClN6O2 — CID 121339560

IUPAC1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCCCC(Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C31H29ClN6O2/c1-3-8-28(25-11-6-7-12-26(25)32)40-29-18-15-21(23-9-4-5-10-24(23)30-35-37-38-36-30)19-27(29)34-31(39)33-22-16-13-20(2)14-17-22/h4-7,9-19,28H,3,8H2,1-2H3,(H2,33,34,39)(H,35,36,37,38)
InChIKeyFODFQSLBWIAUQO-UHFFFAOYSA-N
MW553.07 g/mol
LogP8.06
Rot. Bonds9

About 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 121339560) has the molecular formula C31H29ClN6O2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID121339560
Molecular FormulaC31H29ClN6O2
Molecular Weight553.07 g/mol
Exact Mass552.20
IUPAC Name1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCCCC(Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C31H29ClN6O2/c1-3-8-28(25-11-6-7-12-26(25)32)40-29-18-15-21(23-9-4-5-10-24(23)30-35-37-38-36-30)19-27(29)34-31(39)33-22-16-13-20(2)14-17-22/h4-7,9-19,28H,3,8H2,1-2H3,(H2,33,34,39)(H,35,36,37,38)
InChIKeyFODFQSLBWIAUQO-UHFFFAOYSA-N
XLogP8.06
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
CID 121339544
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339573
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea
CID 146320646
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (CID 121339560) is 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is CCCC(Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is FODFQSLBWIAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O2/c1-3-8-28(25-11-6-7-12-26(25)32)40-29-18-15-21(23-9-4-5-10-24(23)30-35-37-38-36-30)19-27(29)34-31(39)33-22-16-13-20(2)14-17-22/h4-7,9-19,28H,3,8H2,1-2H3,(H2,33,34,39)(H,35,36,37,38).
What are the key properties of 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 553.07 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 121339560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).