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

C37H55BrN2O2 — CID 173343295

IUPACN-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccccc2CC2(C)CN=CC=C2C)cc1
InChIInChI=1S/C37H54N2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-41-35-23-21-33(22-24-35)29-39(32(3)40)36-20-17-16-19-34(36)28-37(4)30-38-26-25-31(37)2;/h16-17,19-26H,5-15,18,27-30H2,1-4H3;1H
InChIKeySJHGZHWEISWIMD-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.48
Rot. Bonds19

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

N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide (PubChem CID 173343295) has the molecular formula C37H55BrN2O2 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide
PubChem CID173343295
Molecular FormulaC37H55BrN2O2
Molecular Weight639.76 g/mol
Exact Mass638.34
IUPAC NameN-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccccc2CC2(C)CN=CC=C2C)cc1
InChIInChI=1S/C37H54N2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-41-35-23-21-33(22-24-35)29-39(32(3)40)36-20-17-16-19-34(36)28-37(4)30-38-26-25-31(37)2;/h16-17,19-26H,5-15,18,27-30H2,1-4H3;1H
InChIKeySJHGZHWEISWIMD-UHFFFAOYSA-N
XLogP10.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 19925532
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(3,4-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide
CID 19924221
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342471
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide
CID 19923453
N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19924802
N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadecoxyphenyl)methyl]acetamide
CID 20822712
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide
CID 19923483
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19925429
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57114928
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19923078

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide?
The IUPAC name of N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide (CID 173343295) is N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide.
What is the SMILES notation for N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide?
The canonical SMILES for N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccccc2CC2(C)CN=CC=C2C)cc1.
What is the InChIKey of N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide?
The InChIKey is SJHGZHWEISWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-41-35-23-21-33(22-24-35)29-39(32(3)40)36-20-17-16-19-34(36)28-37(4)30-38-26-25-31(37)2;/h16-17,19-26H,5-15,18,27-30H2,1-4H3;1H.
What are the key properties of N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide?
N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide has a molecular weight of 639.76 g/mol, XLogP of 10.48, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide is sourced from PubChem (CID 173343295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).