N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide

C37H53ClN2O2 — CID 19923453

About N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide (PubChem CID 19923453) has the molecular formula C37H53ClN2O2 and a molecular weight of 593.30 g/mol. Its IUPAC name is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19923453
• Molecular Formula: C37H53ClN2O2
• Molecular Weight: 593.30 g/mol
• Exact Mass: 592.38
• IUPAC Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccc(CC3(C)CN=CC=C3C)cc2)ccc1Cl
• InChI: InChI=1S/C37H53ClN2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-42-36-26-33(19-22-35(36)38)28-40(31(3)41)34-20-17-32(18-21-34)27-37(4)29-39-24-23-30(37)2/h17-24,26H,5-16,25,27-29H2,1-4H3
• InChIKey: MKEUIEHCQDXOIQ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.30
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide (CID 19923453) is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccc(CC3(C)CN=CC=C3C)cc2)ccc1Cl.

What is the InChIKey of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide?

The InChIKey is MKEUIEHCQDXOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-42-36-26-33(19-22-35(36)38)28-40(31(3)41)34-20-17-32(18-21-34)27-37(4)29-39-24-23-30(37)2/h17-24,26H,5-16,25,27-29H2,1-4H3.

What are the key properties of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide?

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide has a molecular weight of 593.30 g/mol, XLogP of 10.55, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19923453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).