2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O4 — CID 111201751

IUPAC2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H32N4O4.HI/c1-6-27-11-7-10-20-19(22-14-18(24)23(2)3)21-13-15-8-9-16(25-4)17(12-15)26-5;/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyMFHNDCNHGXMTSJ-UHFFFAOYSA-N
MW508.40 g/mol
LogP1.87
Rot. Bonds11

About 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111201751) has the molecular formula C19H33IN4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111201751
Molecular FormulaC19H33IN4O4
Molecular Weight508.40 g/mol
Exact Mass508.15
IUPAC Name2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H32N4O4.HI/c1-6-27-11-7-10-20-19(22-14-18(24)23(2)3)21-13-15-8-9-16(25-4)17(12-15)26-5;/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyMFHNDCNHGXMTSJ-UHFFFAOYSA-N
XLogP1.87
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
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

2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111214216
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N'-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365596
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
1-(3-ethoxypropyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 75462551
2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036649

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111201751) is 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MFHNDCNHGXMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4.HI/c1-6-27-11-7-10-20-19(22-14-18(24)23(2)3)21-13-15-8-9-16(25-4)17(12-15)26-5;/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111201751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).