N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide

C27H37N5O3 — CID 174284123

About N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide (PubChem CID 174284123) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
• PubChem CID: 174284123
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
• SMILES: C/N=C/C(=CN)c1cc([C@@H](C)NC(=O)c2cc(N3CC(N(C)C)C3)ccc2C)cc(OC)c1OC
• InChI: InChI=1S/C27H37N5O3/c1-17-8-9-21(32-15-22(16-32)31(4)5)12-23(17)27(33)30-18(2)19-10-24(20(13-28)14-29-3)26(35-7)25(11-19)34-6/h8-14,18,22H,15-16,28H2,1-7H3,(H,30,33)/b20-13?,29-14+/t18-/m1/s1
• InChIKey: SZANKQQGACDRGU-YWRRTISFSA-N
• XLogP: 3.25
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide (CID 174284123) is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide is C/N=C/C(=CN)c1cc([C@@H](C)NC(=O)c2cc(N3CC(N(C)C)C3)ccc2C)cc(OC)c1OC.

What is the InChIKey of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?

The InChIKey is SZANKQQGACDRGU-YWRRTISFSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-17-8-9-21(32-15-22(16-32)31(4)5)12-23(17)27(33)30-18(2)19-10-24(20(13-28)14-29-3)26(35-7)25(11-19)34-6/h8-14,18,22H,15-16,28H2,1-7H3,(H,30,33)/b20-13?,29-14+/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide has a molecular weight of 479.63 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide is sourced from PubChem (CID 174284123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).