4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

C50H84N6O9 — CID 160975646

IUPAC4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCCOc1c(OC)cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CN1CCN(C2(CN)CCCCC2)CC1
InChIInChI=1S/C25H41N3O4.C13H18O5.C12H25N3/c1-5-6-16-32-23-21(30-3)17-20(18-22(23)31-4)24(29)26-19-25(10-8-7-9-11-25)28-14-12-27(2)13-15-28;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h17-18H,5-16,19H2,1-4H3,(H,26,29);7-8H,4-6H2,1-3H3,(H,14,15);2-11,13H2,1H3
InChIKeySYVFHCSTINBCKT-UHFFFAOYSA-N
MW913.25 g/mol
LogP7.04
Rot. Bonds19

About 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine (PubChem CID 160975646) has the molecular formula C50H84N6O9 and a molecular weight of 913.25 g/mol. Its IUPAC name is 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
PubChem CID160975646
Molecular FormulaC50H84N6O9
Molecular Weight913.25 g/mol
Exact Mass912.63
IUPAC Name4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCCOc1c(OC)cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CN1CCN(C2(CN)CCCCC2)CC1
InChIInChI=1S/C25H41N3O4.C13H18O5.C12H25N3/c1-5-6-16-32-23-21(30-3)17-20(18-22(23)31-4)24(29)26-19-25(10-8-7-9-11-25)28-14-12-27(2)13-15-28;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h17-18H,5-16,19H2,1-4H3,(H,26,29);7-8H,4-6H2,1-3H3,(H,14,15);2-11,13H2,1H3
InChIKeySYVFHCSTINBCKT-UHFFFAOYSA-N
XLogP7.04
TPSA160.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.25
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The IUPAC name of 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine (CID 160975646) is 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine.
What is the SMILES notation for 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The canonical SMILES for 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine is CCCCOc1c(OC)cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CN1CCN(C2(CN)CCCCC2)CC1.
What is the InChIKey of 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The InChIKey is SYVFHCSTINBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4.C13H18O5.C12H25N3/c1-5-6-16-32-23-21(30-3)17-20(18-22(23)31-4)24(29)26-19-25(10-8-7-9-11-25)28-14-12-27(2)13-15-28;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h17-18H,5-16,19H2,1-4H3,(H,26,29);7-8H,4-6H2,1-3H3,(H,14,15);2-11,13H2,1H3.
What are the key properties of 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine has a molecular weight of 913.25 g/mol, XLogP of 7.04, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine is sourced from PubChem (CID 160975646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).