N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide

C27H37N5O2 — CID 171086196

About N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide (PubChem CID 171086196) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide
• PubChem CID: 171086196
• Molecular Formula: C27H37N5O2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.29
• IUPAC Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide
• SMILES: C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)c2cc(N3CC(CN(C)C)C3)ccc2C)c1
• InChI: InChI=1S/C27H37N5O2/c1-18-7-8-24(32-16-20(17-32)15-31(4)5)12-26(18)27(33)30-19(2)21-9-22(11-25(10-21)34-6)23(13-28)14-29-3/h7-14,19-20H,15-17,28H2,1-6H3,(H,30,33)/b23-13+,29-14+
• InChIKey: PINPAMIQPKWFJM-LIQYFJELSA-N
• XLogP: 3.49
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	3.49
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-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide?

The IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide (CID 171086196) is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide.

What is the SMILES notation for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide?

The canonical SMILES for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide is C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)c2cc(N3CC(CN(C)C)C3)ccc2C)c1.

What is the InChIKey of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide?

The InChIKey is PINPAMIQPKWFJM-LIQYFJELSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-18-7-8-24(32-16-20(17-32)15-31(4)5)12-26(18)27(33)30-19(2)21-9-22(11-25(10-21)34-6)23(13-28)14-29-3/h7-14,19-20H,15-17,28H2,1-6H3,(H,30,33)/b23-13+,29-14+.

What are the key properties of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide?

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide has a molecular weight of 463.63 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide is sourced from PubChem (CID 171086196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).