N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide

C22H29N3O4+2 — CID 7285887

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)19(17-5-8-20-21(13-17)29-15-28-20)14-23-22(26)16-3-6-18(27-2)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyVCXSPGSSGHNXRW-IBGZPJMESA-P
MW399.49 g/mol
LogP-0.69
Rot. Bonds6

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide (PubChem CID 7285887) has the molecular formula C22H29N3O4+2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
PubChem CID7285887
Molecular FormulaC22H29N3O4+2
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)19(17-5-8-20-21(13-17)29-15-28-20)14-23-22(26)16-3-6-18(27-2)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyVCXSPGSSGHNXRW-IBGZPJMESA-P
XLogP-0.69
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
CID 7285909
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 2558654
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide (CID 7285887) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide?
The InChIKey is VCXSPGSSGHNXRW-IBGZPJMESA-P. The full InChI is InChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)19(17-5-8-20-21(13-17)29-15-28-20)14-23-22(26)16-3-6-18(27-2)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide has a molecular weight of 399.49 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 7285887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).