2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5O — CID 111180264

IUPAC2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-17(2)14-22-21(23-15-20(27)25(3)4)24-19-10-12-26(13-11-19)16-18-8-6-5-7-9-18;/h5-9,17,19H,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeySVCVPBSQBNDCHH-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.55
Rot. Bonds7

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

2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111180264) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111180264
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-17(2)14-22-21(23-15-20(27)25(3)4)24-19-10-12-26(13-11-19)16-18-8-6-5-7-9-18;/h5-9,17,19H,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeySVCVPBSQBNDCHH-UHFFFAOYSA-N
XLogP2.55
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111621583
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041418
2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111548894
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(2,6-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048162
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-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365275
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
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]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111180264) is 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SVCVPBSQBNDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-17(2)14-22-21(23-15-20(27)25(3)4)24-19-10-12-26(13-11-19)16-18-8-6-5-7-9-18;/h5-9,17,19H,10-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.55, 7 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-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111180264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).