N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide

C30H44BrNO2 — CID 10414650

IUPACN-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(CBr)c2)cc1
InChIInChI=1S/C30H44BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-34-30-20-18-27(19-21-30)25-32(26(2)33)29-17-15-16-28(23-29)24-31/h15-21,23H,3-14,22,24-25H2,1-2H3
InChIKeyHEXRTUNZLRGAHK-UHFFFAOYSA-N
MW530.59 g/mol
LogP9.21
Rot. Bonds18

About N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide

N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide (PubChem CID 10414650) has the molecular formula C30H44BrNO2 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
PubChem CID10414650
Molecular FormulaC30H44BrNO2
Molecular Weight530.59 g/mol
Exact Mass529.26
IUPAC NameN-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(CBr)c2)cc1
InChIInChI=1S/C30H44BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-34-30-20-18-27(19-21-30)25-32(26(2)33)29-17-15-16-28(23-29)24-31/h15-21,23H,3-14,22,24-25H2,1-2H3
InChIKeyHEXRTUNZLRGAHK-UHFFFAOYSA-N
XLogP9.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 173349070
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-dodecoxyphenyl)methyl]acetamide
CID 19925357
[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
CID 10460092
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19925429
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
CID 19923082
N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
CID 10053531
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide
CID 57136339
N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
CID 10346906
N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924571
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 11764590
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide (CID 10414650) is N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(CBr)c2)cc1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide?
The InChIKey is HEXRTUNZLRGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-34-30-20-18-27(19-21-30)25-32(26(2)33)29-17-15-16-28(23-29)24-31/h15-21,23H,3-14,22,24-25H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide?
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide has a molecular weight of 530.59 g/mol, XLogP of 9.21, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide is sourced from PubChem (CID 10414650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).