N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide

C23H34ClN9O2 — CID 138631953

About N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide

N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide (PubChem CID 138631953) has the molecular formula C23H34ClN9O2 and a molecular weight of 504.04 g/mol. Its IUPAC name is N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide
• PubChem CID: 138631953
• Molecular Formula: C23H34ClN9O2
• Molecular Weight: 504.04 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide
• SMILES: C/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCC(NC(=O)CCCC2=CNNN2)CC1
• InChI: InChI=1S/C23H34ClN9O2/c1-16(25)30-33(26)15-18-13-19(24)7-5-17(18)6-8-23(35)32-11-9-20(10-12-32)28-22(34)4-2-3-21-14-27-31-29-21/h5-8,13-14,20,27,29,31H,2-4,9-12,15,26H2,1H3,(H2,25,30)(H,28,34)/b8-6+
• InChIKey: JXQSHUKGENDRBG-SOFGYWHQSA-N
• XLogP: 1.05
• TPSA: 153.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide?

The IUPAC name of N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide (CID 138631953) is N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide.

What is the SMILES notation for N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide?

The canonical SMILES for N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide is C/C(N)=N/N(N)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCC(NC(=O)CCCC2=CNNN2)CC1.

What is the InChIKey of N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide?

The InChIKey is JXQSHUKGENDRBG-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H34ClN9O2/c1-16(25)30-33(26)15-18-13-19(24)7-5-17(18)6-8-23(35)32-11-9-20(10-12-32)28-22(34)4-2-3-21-14-27-31-29-21/h5-8,13-14,20,27,29,31H,2-4,9-12,15,26H2,1H3,(H2,25,30)(H,28,34)/b8-6+.

What are the key properties of N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide?

N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide has a molecular weight of 504.04 g/mol, XLogP of 1.05, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoyl]piperidin-4-yl]-4-(2,3-dihydro-1H-triazol-4-yl)butanamide is sourced from PubChem (CID 138631953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).