N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide

C23H36N4O4 — CID 111866664

About N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide

N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide (PubChem CID 111866664) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide
• PubChem CID: 111866664
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide
• SMILES: CC(C)(C)NC(=O)C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H36N4O4/c1-23(2,3)27-21(28)15-25-22(24-10-4-11-29-16-17-6-7-17)26-18-8-9-19-20(14-18)31-13-5-12-30-19/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H,27,28)(H2,24,25,26)
• InChIKey: WGYRHUGYYHIRSH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide?

The IUPAC name of N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide (CID 111866664) is N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide is CC(C)(C)NC(=O)C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide?

The InChIKey is WGYRHUGYYHIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)27-21(28)15-25-22(24-10-4-11-29-16-17-6-7-17)26-18-8-9-19-20(14-18)31-13-5-12-30-19/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H,27,28)(H2,24,25,26).

What are the key properties of N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide?

N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide has a molecular weight of 432.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111866664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).