ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate

C23H30N3O5+ — CID 9474960

IUPACethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C23H29N3O5/c1-4-31-23(28)24-19-7-5-6-18(15-19)22(27)26-12-10-25(11-13-26)16-17-8-9-20(29-2)21(14-17)30-3/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,24,28)/p+1
InChIKeyBFDMTUDRDSZGOP-UHFFFAOYSA-O
MW428.51 g/mol
LogP1.81
Rot. Bonds7

About ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate

ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate (PubChem CID 9474960) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
PubChem CID9474960
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nameethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C23H29N3O5/c1-4-31-23(28)24-19-7-5-6-18(15-19)22(27)26-12-10-25(11-13-26)16-17-8-9-20(29-2)21(14-17)30-3/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,24,28)/p+1
InChIKeyBFDMTUDRDSZGOP-UHFFFAOYSA-O
XLogP1.81
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate with MolForge

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Related Compounds

(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
CID 9162581
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate (CID 9474960) is ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate?
The InChIKey is BFDMTUDRDSZGOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-4-31-23(28)24-19-7-5-6-18(15-19)22(27)26-12-10-25(11-13-26)16-17-8-9-20(29-2)21(14-17)30-3/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,24,28)/p+1.
What are the key properties of ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate?
ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 9474960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).