2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H31IN4O2 — CID 111603382

IUPAC2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1c(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)oc2ccccc12.I
InChIInChI=1S/C21H30N4O2.HI/c1-15-17-11-7-8-12-18(17)27-19(15)13-22-21(23-14-20(26)25(2)3)24-16-9-5-4-6-10-16;/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyPVPZEOVCYXTLRW-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.82
Rot. Bonds5

About 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111603382) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111603382
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1c(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)oc2ccccc12.I
InChIInChI=1S/C21H30N4O2.HI/c1-15-17-11-7-8-12-18(17)27-19(15)13-22-21(23-14-20(26)25(2)3)24-16-9-5-4-6-10-16;/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyPVPZEOVCYXTLRW-UHFFFAOYSA-N
XLogP3.82
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.82
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

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119160450
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119160448
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111603896
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841779
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
2-[[(cyclohexylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110958733
2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111603382) is 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1c(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)oc2ccccc12.I.
What is the InChIKey of 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PVPZEOVCYXTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-15-17-11-7-8-12-18(17)27-19(15)13-22-21(23-14-20(26)25(2)3)24-16-9-5-4-6-10-16;/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111603382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).