N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide

C32H38N4O4 — CID 68674673

IUPACN-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C32H38N4O4/c1-6-36-27-15-14-25(21-28(27)34(5)30(38)32(3,4)31(36)39)40-20-10-18-35(19-16-24-12-9-17-33-22-24)29(37)26-13-8-7-11-23(26)2/h7-9,11-15,17,21-22H,6,10,16,18-20H2,1-5H3
InChIKeyPVLGXGLEOULTOX-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.90
Rot. Bonds10

About N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide

N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 68674673) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID68674673
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC NameN-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C32H38N4O4/c1-6-36-27-15-14-25(21-28(27)34(5)30(38)32(3,4)31(36)39)40-20-10-18-35(19-16-24-12-9-17-33-22-24)29(37)26-13-8-7-11-23(26)2/h7-9,11-15,17,21-22H,6,10,16,18-20H2,1-5H3
InChIKeyPVLGXGLEOULTOX-UHFFFAOYSA-N
XLogP4.90
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide (CID 68674673) is N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)C(=O)c3ccccc3C)ccc21.
What is the InChIKey of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is PVLGXGLEOULTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-6-36-27-15-14-25(21-28(27)34(5)30(38)32(3,4)31(36)39)40-20-10-18-35(19-16-24-12-9-17-33-22-24)29(37)26-13-8-7-11-23(26)2/h7-9,11-15,17,21-22H,6,10,16,18-20H2,1-5H3.
What are the key properties of N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide?
N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 542.68 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-2-methyl-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 68674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).