2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C30H37ClN6O4 — CID 75215754

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 75215754) has the molecular formula C30H37ClN6O4 and a molecular weight of 581.12 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• PubChem CID: 75215754
• Molecular Formula: C30H37ClN6O4
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H37ClN6O4/c31-22-7-4-8-25(19-22)41-24-12-10-23(11-13-24)35-30(40)27(14-9-21-5-2-1-3-6-21)36-29(39)26(34)20-28(38)37(17-15-32)18-16-33/h1-8,10-13,19,26-27H,9,14-18,20,32-34H2,(H,35,40)(H,36,39)
• InChIKey: FIVOHXDQCLPCDR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 165.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 75215754) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The InChIKey is FIVOHXDQCLPCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4/c31-22-7-4-8-25(19-22)41-24-12-10-23(11-13-24)35-30(40)27(14-9-21-5-2-1-3-6-21)36-29(39)26(34)20-28(38)37(17-15-32)18-16-33/h1-8,10-13,19,26-27H,9,14-18,20,32-34H2,(H,35,40)(H,36,39).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 581.12 g/mol, XLogP of 2.65, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 75215754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).