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

C30H43N5O3 — CID 174283872

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

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide (PubChem CID 174283872) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide
• PubChem CID: 174283872
• Molecular Formula: C30H43N5O3
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.34
• IUPAC Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide
• SMILES: CCN1[C@H](C)CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OC)c(OC)c(C(=CN)/C=N/C)c3)c2)C[C@@H]1C
• InChI: InChI=1S/C30H43N5O3/c1-9-35-20(3)17-34(18-21(35)4)25-11-10-19(2)26(14-25)30(36)33-22(5)23-12-27(24(15-31)16-32-6)29(38-8)28(13-23)37-7/h10-16,20-22H,9,17-18,31H2,1-8H3,(H,33,36)/b24-15?,32-16+/t20-,21+,22-/m1/s1
• InChIKey: OBTQKVQGTGRBEQ-CBIIHMKHSA-N
• XLogP: 4.42
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.42
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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide (CID 174283872) is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide is CCN1[C@H](C)CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(OC)c(OC)c(C(=CN)/C=N/C)c3)c2)C[C@@H]1C.

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

The InChIKey is OBTQKVQGTGRBEQ-CBIIHMKHSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-9-35-20(3)17-34(18-21(35)4)25-11-10-19(2)26(14-25)30(36)33-22(5)23-12-27(24(15-31)16-32-6)29(38-8)28(13-23)37-7/h10-16,20-22H,9,17-18,31H2,1-8H3,(H,33,36)/b24-15?,32-16+/t20-,21+,22-/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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide?

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide has a molecular weight of 521.71 g/mol, XLogP of 4.42, 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-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide is sourced from PubChem (CID 174283872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).