N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide

C29H40N4O2 — CID 174284308

About N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide (PubChem CID 174284308) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide
• PubChem CID: 174284308
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide
• SMILES: CCNC1CCCC(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OC)cc(C(=CN)/C=N/C)c3)c2)C1
• InChI: InChI=1S/C29H40N4O2/c1-6-32-26-9-7-8-21(13-26)22-11-10-19(2)28(16-22)29(34)33-20(3)23-12-24(15-27(14-23)35-5)25(17-30)18-31-4/h10-12,14-18,20-21,26,32H,6-9,13,30H2,1-5H3,(H,33,34)/b25-17?,31-18+/t20-,21?,26?/m1/s1
• InChIKey: ZVDRXUUMEBVCAW-GYOXWOIYSA-N
• XLogP: 5.13
• TPSA: 88.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide (CID 174284308) is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide is CCNC1CCCC(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OC)cc(C(=CN)/C=N/C)c3)c2)C1.

What is the InChIKey of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide?

The InChIKey is ZVDRXUUMEBVCAW-GYOXWOIYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-6-32-26-9-7-8-21(13-26)22-11-10-19(2)28(16-22)29(34)33-20(3)23-12-24(15-27(14-23)35-5)25(17-30)18-31-4/h10-12,14-18,20-21,26,32H,6-9,13,30H2,1-5H3,(H,33,34)/b25-17?,31-18+/t20-,21?,26?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide?

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide has a molecular weight of 476.67 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide is sourced from PubChem (CID 174284308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).