3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate

C34H40N4O6 — CID 70260612

IUPAC3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)[O-])c2)C2CCCCC2)c1
InChIInChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43)
InChIKeyYOWTZLPCIAHXMB-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.33
Rot. Bonds10

About 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate

3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70260612) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70260612
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)[O-])c2)C2CCCCC2)c1
InChIInChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43)
InChIKeyYOWTZLPCIAHXMB-UHFFFAOYSA-N
XLogP4.33
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
CID 70260096
[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
CID 70260099
3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70260098
methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70260033
methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70256612
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 142627258
2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259107
2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259004
N-[3-[2-(N,4-dimethylanilino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 51132954
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634
2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate (CID 70260612) is 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate is Cc1cc(C)cc(N(C)C(=O)COc2ccccc2[N+](C)(C(=O)CNC(=O)Nc2cccc(C(=O)[O-])c2)C2CCCCC2)c1.
What is the InChIKey of 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is YOWTZLPCIAHXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-23-17-24(2)19-27(18-23)37(3)31(39)22-44-30-16-9-8-15-29(30)38(4,28-13-6-5-7-14-28)32(40)21-35-34(43)36-26-12-10-11-25(20-26)33(41)42/h8-12,15-20,28H,5-7,13-14,21-22H2,1-4H3,(H2-,35,36,41,42,43).
What are the key properties of 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate?
3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 600.72 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70260612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).