N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide

C29H39N5O2 — CID 171085945

About N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide (PubChem CID 171085945) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide
• PubChem CID: 171085945
• Molecular Formula: C29H39N5O2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.31
• IUPAC Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide
• SMILES: C/N=C/C(=C\N)c1cc(OC)cc([C@@H](C)NC(=O)c2cc(N3CC(N4CCCCC4)C3)ccc2C)c1
• InChI: InChI=1S/C29H39N5O2/c1-20-8-9-25(34-18-26(19-34)33-10-6-5-7-11-33)15-28(20)29(35)32-21(2)22-12-23(14-27(13-22)36-4)24(16-30)17-31-3/h8-9,12-17,21,26H,5-7,10-11,18-19,30H2,1-4H3,(H,32,35)/b24-16+,31-17+/t21-/m1/s1
• InChIKey: CVGVQBGNENAHCD-OEGBDVDRSA-N
• XLogP: 4.17
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide?

The IUPAC name of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide (CID 171085945) is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide is C/N=C/C(=C\N)c1cc(OC)cc([C@@H](C)NC(=O)c2cc(N3CC(N4CCCCC4)C3)ccc2C)c1.

What is the InChIKey of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide?

The InChIKey is CVGVQBGNENAHCD-OEGBDVDRSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-8-9-25(34-18-26(19-34)33-10-6-5-7-11-33)15-28(20)29(35)32-21(2)22-12-23(14-27(13-22)36-4)24(16-30)17-31-3/h8-9,12-17,21,26H,5-7,10-11,18-19,30H2,1-4H3,(H,32,35)/b24-16+,31-17+/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide?

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide has a molecular weight of 489.66 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide is sourced from PubChem (CID 171085945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).