2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H39IN6O — CID 110049577

IUPAC2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N(C)CCC1CCN(c2ccncc2)CC1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-6-12-24-22(25-18-21(29)26(2)3)27(4)15-9-19-10-16-28(17-11-19)20-7-13-23-14-8-20;/h7-8,13-14,19H,5-6,9-12,15-18H2,1-4H3,(H,24,25);1H
InChIKeyATZZNWDTXXKDBE-UHFFFAOYSA-N
MW530.50 g/mol
LogP3.07
Rot. Bonds9

About 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049577) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049577
Molecular FormulaC22H39IN6O
Molecular Weight530.50 g/mol
Exact Mass530.22
IUPAC Name2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N(C)CCC1CCN(c2ccncc2)CC1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-6-12-24-22(25-18-21(29)26(2)3)27(4)15-9-19-10-16-28(17-11-19)20-7-13-23-14-8-20;/h7-8,13-14,19H,5-6,9-12,15-18H2,1-4H3,(H,24,25);1H
InChIKeyATZZNWDTXXKDBE-UHFFFAOYSA-N
XLogP3.07
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049577) is 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N(C)CCC1CCN(c2ccncc2)CC1.I.
What is the InChIKey of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ATZZNWDTXXKDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-5-6-12-24-22(25-18-21(29)26(2)3)27(4)15-9-19-10-16-28(17-11-19)20-7-13-23-14-8-20;/h7-8,13-14,19H,5-6,9-12,15-18H2,1-4H3,(H,24,25);1H.
What are the key properties of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).