1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine

C22H29ClN8 — CID 138631946

About 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine

1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine (PubChem CID 138631946) has the molecular formula C22H29ClN8 and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine
• PubChem CID: 138631946
• Molecular Formula: C22H29ClN8
• Molecular Weight: 440.98 g/mol
• Exact Mass: 440.22
• IUPAC Name: 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine
• SMILES: C=NN(Cc1cc(Cl)ccc1/C=C/C(=C)N1CCC(n2nnnc2C)CC1)N=C(C)C
• InChI: InChI=1S/C22H29ClN8/c1-16(2)26-30(24-5)15-20-14-21(23)9-8-19(20)7-6-17(3)29-12-10-22(11-13-29)31-18(4)25-27-28-31/h6-9,14,22H,3,5,10-13,15H2,1-2,4H3/b7-6+
• InChIKey: VSEPRSLKMAIHAU-VOTSOKGWSA-N
• XLogP: 4.31
• TPSA: 74.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine?

The IUPAC name of 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine (CID 138631946) is 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine.

What is the SMILES notation for 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine?

The canonical SMILES for 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine is C=NN(Cc1cc(Cl)ccc1/C=C/C(=C)N1CCC(n2nnnc2C)CC1)N=C(C)C.

What is the InChIKey of 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine?

The InChIKey is VSEPRSLKMAIHAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H29ClN8/c1-16(2)26-30(24-5)15-20-14-21(23)9-8-19(20)7-6-17(3)29-12-10-22(11-13-29)31-18(4)25-27-28-31/h6-9,14,22H,3,5,10-13,15H2,1-2,4H3/b7-6+.

What are the key properties of 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine?

1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine has a molecular weight of 440.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[(1E)-3-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]buta-1,3-dienyl]phenyl]-N-(methylideneamino)-N-(propan-2-ylideneamino)methanamine is sourced from PubChem (CID 138631946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).