2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H29ClIN5O — CID 119139890

IUPAC2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H28ClN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-10-8-23(9-11-24)16-7-5-6-15(19)12-16;/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,21);1H
InChIKeyIVUFIDAYYUPUGD-UHFFFAOYSA-N
MW493.82 g/mol
LogP2.52
Rot. Bonds4

About 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119139890) has the molecular formula C18H29ClIN5O and a molecular weight of 493.82 g/mol. Its IUPAC name is 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119139890
Molecular FormulaC18H29ClIN5O
Molecular Weight493.82 g/mol
Exact Mass493.11
IUPAC Name2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H28ClN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-10-8-23(9-11-24)16-7-5-6-15(19)12-16;/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,21);1H
InChIKeyIVUFIDAYYUPUGD-UHFFFAOYSA-N
XLogP2.52
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.82
LogP ≤ 52.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119139890) is 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IVUFIDAYYUPUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-10-8-23(9-11-24)16-7-5-6-15(19)12-16;/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 493.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119139890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).