N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide

C25H34N8O2 — CID 123449460

About N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide

N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide (PubChem CID 123449460) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide.

Molecular Properties

• Compound Name: N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
• PubChem CID: 123449460
• Molecular Formula: C25H34N8O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.28
• IUPAC Name: N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
• SMILES: [H]/N=C/C(/C=N/C1CN(CCO)C1)c1ccc2c(c1)OCCn1cc(C(=N/C(C)C)/N=C(\C)N)nc1-2
• InChI: InChI=1S/C25H34N8O2/c1-16(2)29-24(30-17(3)27)22-15-33-7-9-35-23-10-18(4-5-21(23)25(33)31-22)19(11-26)12-28-20-13-32(14-20)6-8-34/h4-5,10-12,15-16,19-20,26,34H,6-9,13-14H2,1-3H3,(H2,27,29,30)/b26-11+,28-12+
• InChIKey: LGFOBNIFVMCUAU-JXUDMLIGSA-N
• XLogP: 1.96
• TPSA: 137.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?

The IUPAC name of N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide (CID 123449460) is N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide.

What is the SMILES notation for N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?

The canonical SMILES for N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide is [H]/N=C/C(/C=N/C1CN(CCO)C1)c1ccc2c(c1)OCCn1cc(C(=N/C(C)C)/N=C(\C)N)nc1-2.

What is the InChIKey of N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?

The InChIKey is LGFOBNIFVMCUAU-JXUDMLIGSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-16(2)29-24(30-17(3)27)22-15-33-7-9-35-23-10-18(4-5-21(23)25(33)31-22)19(11-26)12-28-20-13-32(14-20)6-8-34/h4-5,10-12,15-16,19-20,26,34H,6-9,13-14H2,1-3H3,(H2,27,29,30)/b26-11+,28-12+.

What are the key properties of N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?

N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide has a molecular weight of 478.60 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide is sourced from PubChem (CID 123449460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).