[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride

C19H31ClN2O3 — CID 50986773

IUPAC[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride
SMILESCCCCNc1ccc(C(=O)OC2CCCCC2N(C)C)c(O)c1.[Cl-].[H+]
InChIInChI=1S/C19H30N2O3.ClH/c1-4-5-12-20-14-10-11-15(17(22)13-14)19(23)24-18-9-7-6-8-16(18)21(2)3;/h10-11,13,16,18,20,22H,4-9,12H2,1-3H3;1H
InChIKeyNNGFEYGTPUQMBQ-UHFFFAOYSA-N
MW370.92 g/mol
LogP0.75
Rot. Bonds7

About [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride

[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride (PubChem CID 50986773) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride.

Molecular Properties

Compound Name[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride
PubChem CID50986773
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride
SMILESCCCCNc1ccc(C(=O)OC2CCCCC2N(C)C)c(O)c1.[Cl-].[H+]
InChIInChI=1S/C19H30N2O3.ClH/c1-4-5-12-20-14-10-11-15(17(22)13-14)19(23)24-18-9-7-6-8-16(18)21(2)3;/h10-11,13,16,18,20,22H,4-9,12H2,1-3H3;1H
InChIKeyNNGFEYGTPUQMBQ-UHFFFAOYSA-N
XLogP0.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride?
The IUPAC name of [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride (CID 50986773) is [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride.
What is the SMILES notation for [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride?
The canonical SMILES for [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride is CCCCNc1ccc(C(=O)OC2CCCCC2N(C)C)c(O)c1.[Cl-].[H+].
What is the InChIKey of [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride?
The InChIKey is NNGFEYGTPUQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-4-5-12-20-14-10-11-15(17(22)13-14)19(23)24-18-9-7-6-8-16(18)21(2)3;/h10-11,13,16,18,20,22H,4-9,12H2,1-3H3;1H.
What are the key properties of [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride?
[2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride has a molecular weight of 370.92 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)cyclohexyl] 4-(butylamino)-2-hydroxybenzoate;hydron;chloride is sourced from PubChem (CID 50986773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).