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

C37H54BrClN2O2 — CID 173342471

IUPACN-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(CC3(C)CN=CC=C3C)cc2)cc1Cl
InChIInChI=1S/C37H53ClN2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-42-36-22-19-33(26-35(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;1H
InChIKeyVTMDSAWNXXHIFO-UHFFFAOYSA-N
MW674.21 g/mol
LogP11.13
Rot. Bonds19

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

N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173342471) has the molecular formula C37H54BrClN2O2 and a molecular weight of 674.21 g/mol. Its IUPAC name is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173342471
Molecular FormulaC37H54BrClN2O2
Molecular Weight674.21 g/mol
Exact Mass672.31
IUPAC NameN-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(CC3(C)CN=CC=C3C)cc2)cc1Cl
InChIInChI=1S/C37H53ClN2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-42-36-22-19-33(26-35(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;1H
InChIKeyVTMDSAWNXXHIFO-UHFFFAOYSA-N
XLogP11.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.21
LogP ≤ 511.13
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-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide
CID 19923453
N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 19925532
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342891
N-[3-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-methoxy-3-tetradecoxyphenyl)methyl]acetamide;hydrobromide
CID 173343588
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide
CID 19924362
N-[2-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide;hydrobromide
CID 173343295
N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19016054
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-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343581
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57092804
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924598

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173342471) is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(CC3(C)CN=CC=C3C)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is VTMDSAWNXXHIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-42-36-22-19-33(26-35(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;1H.
What are the key properties of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 674.21 g/mol, XLogP of 11.13, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173342471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).