[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C23H32N4O3+2 — CID 8817977

IUPAC[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N4O3/c1-26(16-22(28)24-19-8-10-21(30-2)11-9-19)17-23(29)25-20-12-13-27(15-20)14-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1
InChIKeyKYNVCFYEGZOXBW-FQEVSTJZSA-P
MW412.53 g/mol
LogP-0.88
Rot. Bonds9

About [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8817977) has the molecular formula C23H32N4O3+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8817977
Molecular FormulaC23H32N4O3+2
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N4O3/c1-26(16-22(28)24-19-8-10-21(30-2)11-9-19)17-23(29)25-20-12-13-27(15-20)14-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1
InChIKeyKYNVCFYEGZOXBW-FQEVSTJZSA-P
XLogP-0.88
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8594586
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 9053489
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222721
(4-methoxyphenyl)methyl-methyl-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8793434
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222568
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 9053579
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804584
benzyl-ethyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]azanium
CID 8541556
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8817977) is [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)CC(=O)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1.
What is the InChIKey of [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is KYNVCFYEGZOXBW-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H30N4O3/c1-26(16-22(28)24-19-8-10-21(30-2)11-9-19)17-23(29)25-20-12-13-27(15-20)14-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m0/s1.
What are the key properties of [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 412.53 g/mol, XLogP of -0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8817977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).