N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C28H32N2O3 — CID 142124453

About N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 142124453) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 142124453
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: CC(O)c1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)C2CCCc3c(O)cccc32)cc1
• InChI: InChI=1S/C28H32N2O3/c1-19(31)21-12-16-23(17-13-21)30(18-20-10-14-22(15-11-20)29(2)3)28(33)26-8-4-7-25-24(26)6-5-9-27(25)32/h5-6,9-17,19,26,31-32H,4,7-8,18H2,1-3H3
• InChIKey: HTLGYOSSYFWXAR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 142124453) is N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CC(O)c1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)C2CCCc3c(O)cccc32)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The InChIKey is HTLGYOSSYFWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19(31)21-12-16-23(17-13-21)30(18-20-10-14-22(15-11-20)29(2)3)28(33)26-8-4-7-25-24(26)6-5-9-27(25)32/h5-6,9-17,19,26,31-32H,4,7-8,18H2,1-3H3.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 142124453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).