N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine

C51H73N9O7S — CID 176700130

About N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine

N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine (PubChem CID 176700130) has the molecular formula C51H73N9O7S and a molecular weight of 956.27 g/mol. Its IUPAC name is N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine.

Molecular Properties

• Compound Name: N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
• PubChem CID: 176700130
• Molecular Formula: C51H73N9O7S
• Molecular Weight: 956.27 g/mol
• Exact Mass: 955.54
• IUPAC Name: N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
• SMILES: CC1CCCN1C=O.CNC(C)C(C)(C)C.Cc1ncsc1-c1ccc(CNC=O)cc1.N/N=C(\N)c1ccc2noc(-c3cccc(OC4CCN(CCOCCOCCC=O)CC4)c3)c2c1
• InChI: InChI=1S/C26H33N5O5.C12H12N2OS.C7H17N.C6H11NO/c27-26(29-28)20-5-6-24-23(18-20)25(36-30-24)19-3-1-4-22(17-19)35-21-7-9-31(10-8-21)11-14-34-16-15-33-13-2-12-32;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6(8-5)7(2,3)4;1-6-3-2-4-7(6)5-8/h1,3-6,12,17-18,21H,2,7-11,13-16,28H2,(H2,27,29);2-5,7-8H,6H2,1H3,(H,13,15);6,8H,1-5H3;5-6H,2-4H2,1H3
• InChIKey: ZEDVQZVUAMKOQV-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 212.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.27
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine?

The IUPAC name of N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine (CID 176700130) is N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine.

What is the SMILES notation for N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine?

The canonical SMILES for N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine is CC1CCCN1C=O.CNC(C)C(C)(C)C.Cc1ncsc1-c1ccc(CNC=O)cc1.N/N=C(\N)c1ccc2noc(-c3cccc(OC4CCN(CCOCCOCCC=O)CC4)c3)c2c1.

What is the InChIKey of N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine?

The InChIKey is ZEDVQZVUAMKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5.C12H12N2OS.C7H17N.C6H11NO/c27-26(29-28)20-5-6-24-23(18-20)25(36-30-24)19-3-1-4-22(17-19)35-21-7-9-31(10-8-21)11-14-34-16-15-33-13-2-12-32;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6(8-5)7(2,3)4;1-6-3-2-4-7(6)5-8/h1,3-6,12,17-18,21H,2,7-11,13-16,28H2,(H2,27,29);2-5,7-8H,6H2,1H3,(H,13,15);6,8H,1-5H3;5-6H,2-4H2,1H3.

What are the key properties of N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine?

N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine has a molecular weight of 956.27 g/mol, XLogP of 7.17, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 176700130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).