2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide

C21H33N5O — CID 111365275

IUPAC2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CC1N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N5O/c1-16-13-19(16)24-21(22-14-20(27)25(2)3)23-18-9-11-26(12-10-18)15-17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyKTCFYCJYVMDZAF-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.68
Rot. Bonds6

About 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365275) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365275
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CC1N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N5O/c1-16-13-19(16)24-21(22-14-20(27)25(2)3)23-18-9-11-26(12-10-18)15-17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyKTCFYCJYVMDZAF-UHFFFAOYSA-N
XLogP1.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110044613
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
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-(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]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111621583
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 111365275) is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide is CC1CC1N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is KTCFYCJYVMDZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-16-13-19(16)24-21(22-14-20(27)25(2)3)23-18-9-11-26(12-10-18)15-17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 371.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).