3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid

C23H32N6O4 — CID 23968394

IUPAC3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CC(NC(c1ccc([N+](=O)[O-])cc1)c1nnnn1C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H32N6O4/c30-21(31)15-20(16-7-3-1-4-8-16)24-22(17-11-13-19(14-12-17)29(32)33)23-25-26-27-28(23)18-9-5-2-6-10-18/h11-14,16,18,20,22,24H,1-10,15H2,(H,30,31)
InChIKeyWTHJTNNTLDMVTM-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.19
Rot. Bonds9

About 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid

3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 23968394) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
PubChem CID23968394
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CC(NC(c1ccc([N+](=O)[O-])cc1)c1nnnn1C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H32N6O4/c30-21(31)15-20(16-7-3-1-4-8-16)24-22(17-11-13-19(14-12-17)29(32)33)23-25-26-27-28(23)18-9-5-2-6-10-18/h11-14,16,18,20,22,24H,1-10,15H2,(H,30,31)
InChIKeyWTHJTNNTLDMVTM-UHFFFAOYSA-N
XLogP4.19
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
CID 23736170
3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-cyclohexylpropanoic acid
CID 23938026
3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
CID 23932668
3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
CID 23854089
3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23822118
N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 156597692
3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid
CID 23884270
N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 46663645
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7383565
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
CID 46906231
N'-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 23824354

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid (CID 23968394) is 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid is O=C(O)CC(NC(c1ccc([N+](=O)[O-])cc1)c1nnnn1C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is WTHJTNNTLDMVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c30-21(31)15-20(16-7-3-1-4-8-16)24-22(17-11-13-19(14-12-17)29(32)33)23-25-26-27-28(23)18-9-5-2-6-10-18/h11-14,16,18,20,22,24H,1-10,15H2,(H,30,31).
What are the key properties of 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid?
3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 456.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23968394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).