N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide

C44H58N6O3 — CID 24854436

IUPACN'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)CCCCCCC(=O)NCCCNCCCCNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H58N6O3/c45-40-20-11-12-21-41(40)50-44(53)38-26-24-35(25-27-38)34-49-43(52)23-10-2-1-9-22-42(51)48-32-15-31-46-29-13-14-30-47-33-28-39(36-16-5-3-6-17-36)37-18-7-4-8-19-37/h3-8,11-12,16-21,24-27,39,46-47H,1-2,9-10,13-15,22-23,28-34,45H2,(H,48,51)(H,49,52)(H,50,53)
InChIKeyFMLDOEOHIHOBGM-UHFFFAOYSA-N
MW718.99 g/mol
LogP7.17
Rot. Bonds25

About N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide

N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide (PubChem CID 24854436) has the molecular formula C44H58N6O3 and a molecular weight of 718.99 g/mol. Its IUPAC name is N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide
PubChem CID24854436
Molecular FormulaC44H58N6O3
Molecular Weight718.99 g/mol
Exact Mass718.46
IUPAC NameN'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)CCCCCCC(=O)NCCCNCCCCNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H58N6O3/c45-40-20-11-12-21-41(40)50-44(53)38-26-24-35(25-27-38)34-49-43(52)23-10-2-1-9-22-42(51)48-32-15-31-46-29-13-14-30-47-33-28-39(36-16-5-3-6-17-36)37-18-7-4-8-19-37/h3-8,11-12,16-21,24-27,39,46-47H,1-2,9-10,13-15,22-23,28-34,45H2,(H,48,51)(H,49,52)(H,50,53)
InChIKeyFMLDOEOHIHOBGM-UHFFFAOYSA-N
XLogP7.17
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.99
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[6-[4-[(4-methylphenyl)methylamino]butylamino]hexanoylamino]methyl]benzamide
CID 24883370
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
N-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009
4-chloro-N-[4-(3,3-diphenylpropylamino)-4-oxobutyl]benzamide
CID 2545215
N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
CID 137464662
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
N-(2-aminophenyl)-4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]benzamide
CID 10337895
4-[(6-aminohexanoylamino)methyl]-N-methylbenzamide
CID 61251692
3-amino-N-(3,3-diphenylpropyl)propanamide
CID 61260173
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide?
The IUPAC name of N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide (CID 24854436) is N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide.
What is the SMILES notation for N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide?
The canonical SMILES for N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)CCCCCCC(=O)NCCCNCCCCNCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide?
The InChIKey is FMLDOEOHIHOBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O3/c45-40-20-11-12-21-41(40)50-44(53)38-26-24-35(25-27-38)34-49-43(52)23-10-2-1-9-22-42(51)48-32-15-31-46-29-13-14-30-47-33-28-39(36-16-5-3-6-17-36)37-18-7-4-8-19-37/h3-8,11-12,16-21,24-27,39,46-47H,1-2,9-10,13-15,22-23,28-34,45H2,(H,48,51)(H,49,52)(H,50,53).
What are the key properties of N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide?
N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide has a molecular weight of 718.99 g/mol, XLogP of 7.17, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]octanediamide is sourced from PubChem (CID 24854436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).