2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C21H30IN5O2 — CID 111251334

IUPAC2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C21H29N5O2.HI/c1-4-22-21(24-15-17-8-7-10-19(14-17)28-3)25-16-20(27)26(2)13-11-18-9-5-6-12-23-18;/h5-10,12,14H,4,11,13,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyMDHOCCKCPXBGSF-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.46
Rot. Bonds9

About 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111251334) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111251334
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C21H29N5O2.HI/c1-4-22-21(24-15-17-8-7-10-19(14-17)28-3)25-16-20(27)26(2)13-11-18-9-5-6-12-23-18;/h5-10,12,14H,4,11,13,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyMDHOCCKCPXBGSF-UHFFFAOYSA-N
XLogP2.46
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500589
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111938370
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198
N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111251230
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111134904
2-[[ethylamino(propylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111228150
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111685821
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842
2-[[N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365197

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111251334) is 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is MDHOCCKCPXBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-4-22-21(24-15-17-8-7-10-19(14-17)28-3)25-16-20(27)26(2)13-11-18-9-5-6-12-23-18;/h5-10,12,14H,4,11,13,15-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111251334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).