N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide

C21H27ClN3O3+ — CID 7491968

IUPACN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-4-24-7-9-25(10-8-24)20-6-5-16(22)13-19(20)23-21(26)15-11-17(27-2)14-18(12-15)28-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,23,26)/p+1
InChIKeyITIANAXWMLUBTR-UHFFFAOYSA-O
MW404.92 g/mol
LogP2.33
Rot. Bonds6

About N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide (PubChem CID 7491968) has the molecular formula C21H27ClN3O3+ and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
PubChem CID7491968
Molecular FormulaC21H27ClN3O3+
Molecular Weight404.92 g/mol
Exact Mass404.17
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H26ClN3O3/c1-4-24-7-9-25(10-8-24)20-6-5-16(22)13-19(20)23-21(26)15-11-17(27-2)14-18(12-15)28-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,23,26)/p+1
InChIKeyITIANAXWMLUBTR-UHFFFAOYSA-O
XLogP2.33
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
N-(5-chloro-2-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 4034494
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 7491939
methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7346082
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328907
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-(5-chloro-2-piperidin-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 2569806
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide (CID 7491968) is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide is CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide?
The InChIKey is ITIANAXWMLUBTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-24-7-9-25(10-8-24)20-6-5-16(22)13-19(20)23-21(26)15-11-17(27-2)14-18(12-15)28-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,23,26)/p+1.
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide?
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide has a molecular weight of 404.92 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 7491968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).