1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium

C31H39N3O3V — CID 159840111

About 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium

1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium (PubChem CID 159840111) has the molecular formula C31H39N3O3V and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium.

Molecular Properties

• Compound Name: 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
• PubChem CID: 159840111
• Molecular Formula: C31H39N3O3V
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2ccccc2)c1.[V]
• InChI: InChI=1S/C31H39N3O3.V/c1-3-18-34(19-4-2)31(37)27-17-11-16-26(21-27)30(36)33-28(20-24-12-7-5-8-13-24)29(35)23-32-22-25-14-9-6-10-15-25;/h5-17,21,28-29,32,35H,3-4,18-20,22-23H2,1-2H3,(H,33,36)
• InChIKey: NOOMICQSYOJOAP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium?

The IUPAC name of 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium (CID 159840111) is 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium.

What is the SMILES notation for 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium?

The canonical SMILES for 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)CNCc2ccccc2)c1.[V].

What is the InChIKey of 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium?

The InChIKey is NOOMICQSYOJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3.V/c1-3-18-34(19-4-2)31(37)27-17-11-16-26(21-27)30(36)33-28(20-24-12-7-5-8-13-24)29(35)23-32-22-25-14-9-6-10-15-25;/h5-17,21,28-29,32,35H,3-4,18-20,22-23H2,1-2H3,(H,33,36);.

What are the key properties of 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium?

1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium has a molecular weight of 552.62 g/mol, XLogP of 4.44, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium is sourced from PubChem (CID 159840111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).