2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C22H37N5O3 — CID 110045313

About 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045313) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110045313
• Molecular Formula: C22H37N5O3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.29
• IUPAC Name: 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(OC)cc(OC)c2)C1
• InChI: InChI=1S/C22H37N5O3/c1-6-7-9-23-22(24-14-21(28)26(2)3)25-18-8-10-27(16-18)15-17-11-19(29-4)13-20(12-17)30-5/h11-13,18H,6-10,14-16H2,1-5H3,(H2,23,24,25)
• InChIKey: QIBFAAVAJDKSJT-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110045313) is 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(OC)cc(OC)c2)C1.

What is the InChIKey of 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is QIBFAAVAJDKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-6-7-9-23-22(24-14-21(28)26(2)3)25-18-8-10-27(16-18)15-17-11-19(29-4)13-20(12-17)30-5/h11-13,18H,6-10,14-16H2,1-5H3,(H2,23,24,25).

What are the key properties of 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 419.57 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).