N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide

C17H17BrClNO3 — CID 43059210

IUPACN-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(Cl)c1OC
InChIInChI=1S/C17H17BrClNO3/c1-10(11-5-4-6-13(18)7-11)20-17(21)12-8-14(19)16(23-3)15(9-12)22-2/h4-10H,1-3H3,(H,20,21)
InChIKeyIPIDTSSKNATLKX-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.61
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide

N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide (PubChem CID 43059210) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide
PubChem CID43059210
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(Cl)c1OC
InChIInChI=1S/C17H17BrClNO3/c1-10(11-5-4-6-13(18)7-11)20-17(21)12-8-14(19)16(23-3)15(9-12)22-2/h4-10H,1-3H3,(H,20,21)
InChIKeyIPIDTSSKNATLKX-UHFFFAOYSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431
3-chloro-N-[1-(3-chlorophenyl)ethyl]-4-ethoxy-5-methoxybenzamide
CID 43010464
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 51323720
N-[1-(3,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17326429
3-chloro-4-ethoxy-5-methoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709358
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
N-[1-(3-bromophenyl)ethyl]-5-chloro-6-hydrazinylpyridine-3-carboxamide
CID 62237377
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
3-chloro-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-4,5-dimethoxybenzamide
CID 43058061
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide (CID 43059210) is N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide is COc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(Cl)c1OC.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide?
The InChIKey is IPIDTSSKNATLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-10(11-5-4-6-13(18)7-11)20-17(21)12-8-14(19)16(23-3)15(9-12)22-2/h4-10H,1-3H3,(H,20,21).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide?
N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide has a molecular weight of 398.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide is sourced from PubChem (CID 43059210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).