2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C21H33IN6O2 — CID 111280070

IUPAC2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C21H32N6O2.HI/c1-5-22-21(23-11-6-12-27-17(3)13-16(2)26-27)25-15-20(28)24-14-18-7-9-19(29-4)10-8-18;/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,24,28)(H2,22,23,25);1H
InChIKeySPRZVTJKOKEAKS-UHFFFAOYSA-N
MW528.44 g/mol
LogP2.39
Rot. Bonds10

About 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111280070) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111280070
Molecular FormulaC21H33IN6O2
Molecular Weight528.44 g/mol
Exact Mass528.17
IUPAC Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C21H32N6O2.HI/c1-5-22-21(23-11-6-12-27-17(3)13-16(2)26-27)25-15-20(28)24-14-18-7-9-19(29-4)10-8-18;/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,24,28)(H2,22,23,25);1H
InChIKeySPRZVTJKOKEAKS-UHFFFAOYSA-N
XLogP2.39
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111278417
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111240220
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111894492
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111502259
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
tert-butyl N-[3-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885995
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111214620
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111278362

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111280070) is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is SPRZVTJKOKEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-5-22-21(23-11-6-12-27-17(3)13-16(2)26-27)25-15-20(28)24-14-18-7-9-19(29-4)10-8-18;/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,24,28)(H2,22,23,25);1H.
What are the key properties of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111280070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).