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

C28H27ClN6O2 — CID 121339573

IUPAC1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCC1CC1
InChIInChI=1S/C28H27ClN6O2/c29-21-9-11-22(12-10-21)30-28(36)31-25-15-19(23-3-1-2-4-24(23)27-32-34-35-33-27)14-20(13-17-5-6-17)26(25)37-16-18-7-8-18/h1-4,9-12,14-15,17-18H,5-8,13,16H2,(H2,30,31,36)(H,32,33,34,35)
InChIKeyVRGNDETZBSZWHC-UHFFFAOYSA-N
MW515.02 g/mol
LogP6.57
Rot. Bonds9

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

1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (PubChem CID 121339573) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
PubChem CID121339573
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCC1CC1
InChIInChI=1S/C28H27ClN6O2/c29-21-9-11-22(12-10-21)30-28(36)31-25-15-19(23-3-1-2-4-24(23)27-32-34-35-33-27)14-20(13-17-5-6-17)26(25)37-16-18-7-8-18/h1-4,9-12,14-15,17-18H,5-8,13,16H2,(H2,30,31,36)(H,32,33,34,35)
InChIKeyVRGNDETZBSZWHC-UHFFFAOYSA-N
XLogP6.57
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339576
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
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-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764314
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-(3-methylphenyl)urea
CID 130221778
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11177530
1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 10407640
1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339560
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-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 11189524

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (CID 121339573) is 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCC1CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The InChIKey is VRGNDETZBSZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c29-21-9-11-22(12-10-21)30-28(36)31-25-15-19(23-3-1-2-4-24(23)27-32-34-35-33-27)14-20(13-17-5-6-17)26(25)37-16-18-7-8-18/h1-4,9-12,14-15,17-18H,5-8,13,16H2,(H2,30,31,36)(H,32,33,34,35).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea has a molecular weight of 515.02 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is sourced from PubChem (CID 121339573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).