2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide

C27H35N3O6 — CID 45488746

IUPAC2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide
SMILESCCCCNC(=O)C(c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)C1CO
InChIInChI=1S/C27H35N3O6/c1-4-6-13-28-26(33)24(18-9-8-10-19(15-18)35-3)30-23(17-31)25(32)29-22-12-11-20(36-14-7-5-2)16-21(22)27(30)34/h8-12,15-16,23-24,31H,4-7,13-14,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyJXBKGQISLHCHOR-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.29
Rot. Bonds12

About 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide

2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide (PubChem CID 45488746) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide
PubChem CID45488746
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide
SMILESCCCCNC(=O)C(c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)C1CO
InChIInChI=1S/C27H35N3O6/c1-4-6-13-28-26(33)24(18-9-8-10-19(15-18)35-3)30-23(17-31)25(32)29-22-12-11-20(36-14-7-5-2)16-21(22)27(30)34/h8-12,15-16,23-24,31H,4-7,13-14,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyJXBKGQISLHCHOR-UHFFFAOYSA-N
XLogP3.29
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide (CID 45488746) is 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide is CCCCNC(=O)C(c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)C1CO.
What is the InChIKey of 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide?
The InChIKey is JXBKGQISLHCHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-4-6-13-28-26(33)24(18-9-8-10-19(15-18)35-3)30-23(17-31)25(32)29-22-12-11-20(36-14-7-5-2)16-21(22)27(30)34/h8-12,15-16,23-24,31H,4-7,13-14,17H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide?
2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 497.59 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-butoxy-3-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 45488746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).