[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C23H30N3O4+ — CID 8583964

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-26(13-12-16-8-11-20(29-2)21(14-16)30-3)15-22(27)25-19-7-5-4-6-18(19)23(28)24-17-9-10-17/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/p+1
InChIKeyOLMITIJAQIHTIY-UHFFFAOYSA-O
MW412.51 g/mol
LogP1.29
Rot. Bonds10

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 8583964) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID8583964
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-26(13-12-16-8-11-20(29-2)21(14-16)30-3)15-22(27)25-19-7-5-4-6-18(19)23(28)24-17-9-10-17/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/p+1
InChIKeyOLMITIJAQIHTIY-UHFFFAOYSA-O
XLogP1.29
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 9101114
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251816
N-cyclopropyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzamide
CID 7944484
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222721
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583890
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221515
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302760
2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8682128
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8584090
2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium
CID 8583994
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287692
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 8583964) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is OLMITIJAQIHTIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-26(13-12-16-8-11-20(29-2)21(14-16)30-3)15-22(27)25-19-7-5-4-6-18(19)23(28)24-17-9-10-17/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/p+1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 412.51 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 8583964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).