N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide

C34H40N2O4 — CID 144922391

IUPACN-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(CC4CCOC(=O)C4)c3)cc2)cc1
InChIInChI=1S/C34H40N2O4/c1-35(2)30-17-15-27(16-18-30)26-11-13-29(14-12-26)34(39)36(33(38)28-8-4-3-5-9-28)31-10-6-7-24(22-31)21-25-19-20-40-32(37)23-25/h6-7,10-18,22,25,28,34,39H,3-5,8-9,19-21,23H2,1-2H3
InChIKeyABPJOXXOBHKRER-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.52
Rot. Bonds8

About N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide

N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide (PubChem CID 144922391) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide
PubChem CID144922391
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC NameN-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(CC4CCOC(=O)C4)c3)cc2)cc1
InChIInChI=1S/C34H40N2O4/c1-35(2)30-17-15-27(16-18-30)26-11-13-29(14-12-26)34(39)36(33(38)28-8-4-3-5-9-28)31-10-6-7-24(22-31)21-25-19-20-40-32(37)23-25/h6-7,10-18,22,25,28,34,39H,3-5,8-9,19-21,23H2,1-2H3
InChIKeyABPJOXXOBHKRER-UHFFFAOYSA-N
XLogP6.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide (CID 144922391) is N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide is CN(C)c1ccc(-c2ccc(C(O)N(C(=O)C3CCCCC3)c3cccc(CC4CCOC(=O)C4)c3)cc2)cc1.
What is the InChIKey of N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide?
The InChIKey is ABPJOXXOBHKRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-35(2)30-17-15-27(16-18-30)26-11-13-29(14-12-26)34(39)36(33(38)28-8-4-3-5-9-28)31-10-6-7-24(22-31)21-25-19-20-40-32(37)23-25/h6-7,10-18,22,25,28,34,39H,3-5,8-9,19-21,23H2,1-2H3.
What are the key properties of N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide?
N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide has a molecular weight of 540.70 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 144922391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).