2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H33IN4O2 — CID 111751652

IUPAC2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOCC1CC1)NCCc1ccccc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-24(2)19(25)15-23-20(21-12-6-14-26-16-18-9-10-18)22-13-11-17-7-4-3-5-8-17;/h3-5,7-8,18H,6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyHKLJYYPPDPCVPB-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.29
Rot. Bonds11

About 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111751652) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111751652
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOCC1CC1)NCCc1ccccc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-24(2)19(25)15-23-20(21-12-6-14-26-16-18-9-10-18)22-13-11-17-7-4-3-5-8-17;/h3-5,7-8,18H,6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyHKLJYYPPDPCVPB-UHFFFAOYSA-N
XLogP2.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[ethylamino-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035703
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111751652) is 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCOCC1CC1)NCCc1ccccc1.I.
What is the InChIKey of 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HKLJYYPPDPCVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-24(2)19(25)15-23-20(21-12-6-14-26-16-18-9-10-18)22-13-11-17-7-4-3-5-8-17;/h3-5,7-8,18H,6,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111751652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).