N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide

C35H54N4O5 — CID 72701282

IUPACN-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide
SMILESCCCCC(CC)COc1ccc(NC(=O)Nc2ccc(OCC(CC)CCCC)c(C(=O)NCC)c2)cc1C(=O)NCC
InChIInChI=1S/C35H54N4O5/c1-7-13-15-25(9-3)23-43-31-19-17-27(21-29(31)33(40)36-11-5)38-35(42)39-28-18-20-32(30(22-28)34(41)37-12-6)44-24-26(10-4)16-14-8-2/h17-22,25-26H,7-16,23-24H2,1-6H3,(H,36,40)(H,37,41)(H2,38,39,42)
InChIKeySUGSYAAKVODSKB-UHFFFAOYSA-N
MW610.84 g/mol
LogP8.02
Rot. Bonds20

About N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide

N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide (PubChem CID 72701282) has the molecular formula C35H54N4O5 and a molecular weight of 610.84 g/mol. Its IUPAC name is N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide.

Molecular Properties

Compound NameN-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide
PubChem CID72701282
Molecular FormulaC35H54N4O5
Molecular Weight610.84 g/mol
Exact Mass610.41
IUPAC NameN-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide
SMILESCCCCC(CC)COc1ccc(NC(=O)Nc2ccc(OCC(CC)CCCC)c(C(=O)NCC)c2)cc1C(=O)NCC
InChIInChI=1S/C35H54N4O5/c1-7-13-15-25(9-3)23-43-31-19-17-27(21-29(31)33(40)36-11-5)38-35(42)39-28-18-20-32(30(22-28)34(41)37-12-6)44-24-26(10-4)16-14-8-2/h17-22,25-26H,7-16,23-24H2,1-6H3,(H,36,40)(H,37,41)(H2,38,39,42)
InChIKeySUGSYAAKVODSKB-UHFFFAOYSA-N
XLogP8.02
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide?
The IUPAC name of N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide (CID 72701282) is N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide.
What is the SMILES notation for N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide?
The canonical SMILES for N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide is CCCCC(CC)COc1ccc(NC(=O)Nc2ccc(OCC(CC)CCCC)c(C(=O)NCC)c2)cc1C(=O)NCC.
What is the InChIKey of N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide?
The InChIKey is SUGSYAAKVODSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O5/c1-7-13-15-25(9-3)23-43-31-19-17-27(21-29(31)33(40)36-11-5)38-35(42)39-28-18-20-32(30(22-28)34(41)37-12-6)44-24-26(10-4)16-14-8-2/h17-22,25-26H,7-16,23-24H2,1-6H3,(H,36,40)(H,37,41)(H2,38,39,42).
What are the key properties of N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide?
N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide has a molecular weight of 610.84 g/mol, XLogP of 8.02, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide is sourced from PubChem (CID 72701282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).