1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea

C24H29FN6O2 — CID 123524963

IUPAC1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea
SMILESCCCCc1cc(C2CC2c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C24H29FN6O2/c1-3-5-8-15-12-16(17-14-18(17)23-28-30-31-29-23)13-21(22(15)33-11-4-2)27-24(32)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H2,26,27,32)(H,28,29,30,31)
InChIKeyYOWSJFOSJGHAKL-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.39
Rot. Bonds10

About 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea

1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 123524963) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea
PubChem CID123524963
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea
SMILESCCCCc1cc(C2CC2c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C24H29FN6O2/c1-3-5-8-15-12-16(17-14-18(17)23-28-30-31-29-23)13-21(22(15)33-11-4-2)27-24(32)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H2,26,27,32)(H,28,29,30,31)
InChIKeyYOWSJFOSJGHAKL-UHFFFAOYSA-N
XLogP5.39
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea with MolForge

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Related Compounds

2-[3-butyl-5-[(2-fluorophenyl)carbamoylamino]-4-propoxyphenyl]cyclopropane-1-carboxylic acid
CID 123941769
1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764314
2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
CID 123345167
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
4-[(2-fluorophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651767
2-fluoro-N-[(3-methoxy-2-propoxyphenyl)methyl]aniline
CID 39392801
N-(2-fluorophenyl)-1-(3-propoxyquinoxalin-2-yl)piperidine-4-carboxamide
CID 46367999
butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
1-[2-[(1-cyclopentyl-2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(2-fluorophenyl)urea
CID 121469234
1,3-bis(2-butoxyphenyl)urea
CID 17170447
1-(2-fluorophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602491

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea (CID 123524963) is 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea is CCCCc1cc(C2CC2c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC.
What is the InChIKey of 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is YOWSJFOSJGHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-3-5-8-15-12-16(17-14-18(17)23-28-30-31-29-23)13-21(22(15)33-11-4-2)27-24(32)26-20-10-7-6-9-19(20)25/h6-7,9-10,12-13,17-18H,3-5,8,11,14H2,1-2H3,(H2,26,27,32)(H,28,29,30,31).
What are the key properties of 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea?
1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 452.53 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)cyclopropyl]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 123524963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).