3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid

C25H29N5O4 — CID 23822118

IUPAC3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(c2ccc3c(c2)OCO3)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C25H29N5O4/c1-16-7-9-17(10-8-16)20(14-23(31)32)26-24(18-11-12-21-22(13-18)34-15-33-21)25-27-28-29-30(25)19-5-3-2-4-6-19/h7-13,19-20,24,26H,2-6,14-15H2,1H3,(H,31,32)
InChIKeyKGFMTKVFGVQIJE-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.11
Rot. Bonds8

About 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23822118) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23822118
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(c2ccc3c(c2)OCO3)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C25H29N5O4/c1-16-7-9-17(10-8-16)20(14-23(31)32)26-24(18-11-12-21-22(13-18)34-15-33-21)25-27-28-29-30(25)19-5-3-2-4-6-19/h7-13,19-20,24,26H,2-6,14-15H2,1H3,(H,31,32)
InChIKeyKGFMTKVFGVQIJE-UHFFFAOYSA-N
XLogP4.11
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid with MolForge

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 9437476
3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
CID 23968394
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidine
CID 1433524
N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 46403946
3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
CID 23854089
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 16517224
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-cyclohexyl-4-[(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3208575
3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 23958871
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23822118) is 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(c2ccc3c(c2)OCO3)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is KGFMTKVFGVQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-7-9-17(10-8-16)20(14-23(31)32)26-24(18-11-12-21-22(13-18)34-15-33-21)25-27-28-29-30(25)19-5-3-2-4-6-19/h7-13,19-20,24,26H,2-6,14-15H2,1H3,(H,31,32).
What are the key properties of 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 463.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23822118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).