3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid

C21H30ClN5O2 — CID 23938026

IUPAC3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-9-11-17(22)12-10-16)23-18(14-19(28)29)15-7-5-4-6-8-15/h9-12,15,18,20,23H,2-8,13-14H2,1H3,(H,28,29)
InChIKeyQGNFDWUUHNANCG-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.23
Rot. Bonds10

About 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid

3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23938026) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23938026
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-9-11-17(22)12-10-16)23-18(14-19(28)29)15-7-5-4-6-8-15/h9-12,15,18,20,23H,2-8,13-14H2,1H3,(H,28,29)
InChIKeyQGNFDWUUHNANCG-UHFFFAOYSA-N
XLogP4.23
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 23728177
CID 23728177
CID 23795003
CID 23795003
CID 23821702
CID 23821702
CID 23823837
CID 23823837
CID 23827268
CID 23827268
CID 23850801
CID 23850801
CID 23855697
CID 23855697
CID 23877667
CID 23877667
CID 23910806
CID 23910806
CID 23937090
CID 23937090
CID 23963955
CID 23963955
CID 23986697
CID 23986697

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid (CID 23938026) is 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is QGNFDWUUHNANCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-9-11-17(22)12-10-16)23-18(14-19(28)29)15-7-5-4-6-8-15/h9-12,15,18,20,23H,2-8,13-14H2,1H3,(H,28,29).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid?
3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 419.96 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23938026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).