N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide

C30H44BrNO2 — CID 10346906

IUPACN-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C30H44BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-34-29-20-17-26(18-21-29)19-22-30(33)32-28-16-14-15-27(24-28)25-31/h14-18,20-21,24H,2-13,19,22-23,25H2,1H3,(H,32,33)
InChIKeyFRRUXQHIGMIQIW-UHFFFAOYSA-N
MW530.59 g/mol
LogP9.23
Rot. Bonds19

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

N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide (PubChem CID 10346906) has the molecular formula C30H44BrNO2 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
PubChem CID10346906
Molecular FormulaC30H44BrNO2
Molecular Weight530.59 g/mol
Exact Mass529.26
IUPAC NameN-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
SMILESCCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C30H44BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-34-29-20-17-26(18-21-29)19-22-30(33)32-28-16-14-15-27(24-28)25-31/h14-18,20-21,24H,2-13,19,22-23,25H2,1H3,(H,32,33)
InChIKeyFRRUXQHIGMIQIW-UHFFFAOYSA-N
XLogP9.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 59.23
H-Bond Donors ≤ 51
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-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
CID 10053531
N-[3-(bromomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114307276
3-(4-aminophenyl)-N-(4-hexoxyphenyl)propanamide
CID 54795325
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
N-[3-(3-phenylpropanoylamino)phenyl]-4-propoxybenzamide
CID 17222902
N-[3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54825283
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-4-heptoxybenzamide
CID 43912146
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide (CID 10346906) is N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide is CCCCCCCCCCCCCCOc1ccc(CCC(=O)Nc2cccc(CBr)c2)cc1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide?
The InChIKey is FRRUXQHIGMIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-34-29-20-17-26(18-21-29)19-22-30(33)32-28-16-14-15-27(24-28)25-31/h14-18,20-21,24H,2-13,19,22-23,25H2,1H3,(H,32,33).
What are the key properties of N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide?
N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide has a molecular weight of 530.59 g/mol, XLogP of 9.23, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide is sourced from PubChem (CID 10346906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).