N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide

C20H34IN5O — CID 110042103

IUPACN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-12-21-20(22-14-19(26)24(3)4)23-17-7-6-13-25(15-17)18-10-8-16(2)9-11-18;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyFVDRTIXGKXSUHK-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.62
Rot. Bonds6

About N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110042103) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110042103
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-12-21-20(22-14-19(26)24(3)4)23-17-7-6-13-25(15-17)18-10-8-16(2)9-11-18;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyFVDRTIXGKXSUHK-UHFFFAOYSA-N
XLogP2.62
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110042124
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041319
N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
CID 111923737
2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042256
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110042103) is N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is FVDRTIXGKXSUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-5-12-21-20(22-14-19(26)24(3)4)23-17-7-6-13-25(15-17)18-10-8-16(2)9-11-18;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110042103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).