2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide

C25H40N6O — CID 110044613

IUPAC2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CC(N/C(=N\CC(=O)N(C)C)NC2CCN(Cc3ccccc3)CC2)CN1C1CC1
InChIInChI=1S/C25H40N6O/c1-19-15-22(18-31(19)23-9-10-23)28-25(26-16-24(32)29(2)3)27-21-11-13-30(14-12-21)17-20-7-5-4-6-8-20/h4-8,19,21-23H,9-18H2,1-3H3,(H2,26,27,28)
InChIKeyOPQKQNLQQUEWEF-UHFFFAOYSA-N
MW440.64 g/mol
LogP1.90
Rot. Bonds7

About 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110044613) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110044613
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CC(N/C(=N\CC(=O)N(C)C)NC2CCN(Cc3ccccc3)CC2)CN1C1CC1
InChIInChI=1S/C25H40N6O/c1-19-15-22(18-31(19)23-9-10-23)28-25(26-16-24(32)29(2)3)27-21-11-13-30(14-12-21)17-20-7-5-4-6-8-20/h4-8,19,21-23H,9-18H2,1-3H3,(H2,26,27,28)
InChIKeyOPQKQNLQQUEWEF-UHFFFAOYSA-N
XLogP1.90
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365275
2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046652
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043169
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(2,6-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048162
2-[[[(1-benzylpiperidin-4-yl)amino]-(thiolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045827
2-[[[(1-benzylpiperidin-4-yl)amino]-[(4-methoxy-2,2-dimethylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034315
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111548894

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110044613) is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide is CC1CC(N/C(=N\CC(=O)N(C)C)NC2CCN(Cc3ccccc3)CC2)CN1C1CC1.
What is the InChIKey of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OPQKQNLQQUEWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O/c1-19-15-22(18-31(19)23-9-10-23)28-25(26-16-24(32)29(2)3)27-21-11-13-30(14-12-21)17-20-7-5-4-6-8-20/h4-8,19,21-23H,9-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 440.64 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).