N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane

C27H40N4O3 — CID 143414736

IUPACN-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane
SMILESCC.CC(C)C.Nc1ccccc1NC(=O)CCCCCN1C(=O)CNC(=O)c2ccccc21
InChIInChI=1S/C21H24N4O3.C4H10.C2H6/c22-16-9-4-5-10-17(16)24-19(26)12-2-1-7-13-25-18-11-6-3-8-15(18)21(28)23-14-20(25)27;1-4(2)3;1-2/h3-6,8-11H,1-2,7,12-14,22H2,(H,23,28)(H,24,26);4H,1-3H3;1-2H3
InChIKeyGNUQSSYVYIAJKR-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.23
Rot. Bonds7

About N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane

N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane (PubChem CID 143414736) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane
PubChem CID143414736
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC NameN-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane
SMILESCC.CC(C)C.Nc1ccccc1NC(=O)CCCCCN1C(=O)CNC(=O)c2ccccc21
InChIInChI=1S/C21H24N4O3.C4H10.C2H6/c22-16-9-4-5-10-17(16)24-19(26)12-2-1-7-13-25-18-11-6-3-8-15(18)21(28)23-14-20(25)27;1-4(2)3;1-2/h3-6,8-11H,1-2,7,12-14,22H2,(H,23,28)(H,24,26);4H,1-3H3;1-2H3
InChIKeyGNUQSSYVYIAJKR-UHFFFAOYSA-N
XLogP5.23
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 58982081
N-(3-amino-2-methylphenyl)-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 16796113
1-(4-methylpentyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 83169240
4-(2,5-dioxoimidazolidin-1-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 87036718
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-aminophenyl)-4-[ethyl(2-methylpropyl)amino]butanamide
CID 43273334
N-(2-aminophenyl)-3-(1,3-dihydroisoindol-2-yl)propanamide
CID 62206919
N-(2-aminophenyl)-5-(3-methyl-2-oxo-1-pyridinyl)pentanamide
CID 82031878
10-oxo-10-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]decanoic acid
CID 71359584
1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4288875
11-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluorophenyl)undecanamide
CID 17035126
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane?
The IUPAC name of N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane (CID 143414736) is N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane.
What is the SMILES notation for N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane?
The canonical SMILES for N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane is CC.CC(C)C.Nc1ccccc1NC(=O)CCCCCN1C(=O)CNC(=O)c2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane?
The InChIKey is GNUQSSYVYIAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C4H10.C2H6/c22-16-9-4-5-10-17(16)24-19(26)12-2-1-7-13-25-18-11-6-3-8-15(18)21(28)23-14-20(25)27;1-4(2)3;1-2/h3-6,8-11H,1-2,7,12-14,22H2,(H,23,28)(H,24,26);4H,1-3H3;1-2H3.
What are the key properties of N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane?
N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane has a molecular weight of 468.64 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-(2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanamide;ethane;2-methylpropane is sourced from PubChem (CID 143414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).