[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid

C59H89N3O4 — CID 144815124

IUPAC[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)O.CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(NC3CCCCC3OC(=O)C(C)(CC(C)(C)C)C(C)C)c3ccccc23)cc1
InChIInChI=1S/C48H67N3O2.C11H22O2/c1-11-50(12-2)37-27-23-35(24-28-37)45(36-25-29-38(30-26-36)51(13-3)14-4)41-31-32-42(40-20-16-15-19-39(40)41)49-43-21-17-18-22-44(43)53-46(52)48(10,34(5)6)33-47(7,8)9;1-8(2)11(6,9(12)13)7-10(3,4)5/h15-16,19-20,23-32,34,43-45,49H,11-14,17-18,21-22,33H2,1-10H3;8H,7H2,1-6H3,(H,12,13)
InChIKeyIGFWJORTFHLWAA-UHFFFAOYSA-N
MW904.38 g/mol
LogP15.25
Rot. Bonds18

About [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid

[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid (PubChem CID 144815124) has the molecular formula C59H89N3O4 and a molecular weight of 904.38 g/mol. Its IUPAC name is [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid
PubChem CID144815124
Molecular FormulaC59H89N3O4
Molecular Weight904.38 g/mol
Exact Mass903.69
IUPAC Name[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)O.CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(NC3CCCCC3OC(=O)C(C)(CC(C)(C)C)C(C)C)c3ccccc23)cc1
InChIInChI=1S/C48H67N3O2.C11H22O2/c1-11-50(12-2)37-27-23-35(24-28-37)45(36-25-29-38(30-26-36)51(13-3)14-4)41-31-32-42(40-20-16-15-19-39(40)41)49-43-21-17-18-22-44(43)53-46(52)48(10,34(5)6)33-47(7,8)9;1-8(2)11(6,9(12)13)7-10(3,4)5/h15-16,19-20,23-32,34,43-45,49H,11-14,17-18,21-22,33H2,1-10H3;8H,7H2,1-6H3,(H,12,13)
InChIKeyIGFWJORTFHLWAA-UHFFFAOYSA-N
XLogP15.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.38
LogP ≤ 515.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid?
The IUPAC name of [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid (CID 144815124) is [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid is CC(C)C(C)(CC(C)(C)C)C(=O)O.CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(NC3CCCCC3OC(=O)C(C)(CC(C)(C)C)C(C)C)c3ccccc23)cc1.
What is the InChIKey of [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid?
The InChIKey is IGFWJORTFHLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N3O2.C11H22O2/c1-11-50(12-2)37-27-23-35(24-28-37)45(36-25-29-38(30-26-36)51(13-3)14-4)41-31-32-42(40-20-16-15-19-39(40)41)49-43-21-17-18-22-44(43)53-46(52)48(10,34(5)6)33-47(7,8)9;1-8(2)11(6,9(12)13)7-10(3,4)5/h15-16,19-20,23-32,34,43-45,49H,11-14,17-18,21-22,33H2,1-10H3;8H,7H2,1-6H3,(H,12,13).
What are the key properties of [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid?
[2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid has a molecular weight of 904.38 g/mol, XLogP of 15.25, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate;2,4,4-trimethyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 144815124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).