N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C16H25IN4O2 — CID 111055724

IUPACN-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCOc1ccc(C(=O)NCCN/C(N)=N/CC2CCC2)cc1.I
InChIInChI=1S/C16H24N4O2.HI/c1-22-14-7-5-13(6-8-14)15(21)18-9-10-19-16(17)20-11-12-3-2-4-12;/h5-8,12H,2-4,9-11H2,1H3,(H,18,21)(H3,17,19,20);1H
InChIKeyXMARCRIEHYIFMA-UHFFFAOYSA-N
MW432.31 g/mol
LogP1.75
Rot. Bonds7

About N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111055724) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
PubChem CID111055724
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC NameN-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCOc1ccc(C(=O)NCCN/C(N)=N/CC2CCC2)cc1.I
InChIInChI=1S/C16H24N4O2.HI/c1-22-14-7-5-13(6-8-14)15(21)18-9-10-19-16(17)20-11-12-3-2-4-12;/h5-8,12H,2-4,9-11H2,1H3,(H,18,21)(H3,17,19,20);1H
InChIKeyXMARCRIEHYIFMA-UHFFFAOYSA-N
XLogP1.75
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 51.75
H-Bond Donors ≤ 53
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

N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111061701
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055623
N-[2-(diaminomethylideneamino)ethyl]-4-methoxybenzamide;hydroiodide
CID 110918638
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111094178
4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111055700
1-(cyclobutylmethyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089709
N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111867416
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111055724) is N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is COc1ccc(C(=O)NCCN/C(N)=N/CC2CCC2)cc1.I.
What is the InChIKey of N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The InChIKey is XMARCRIEHYIFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-22-14-7-5-13(6-8-14)15(21)18-9-10-19-16(17)20-11-12-3-2-4-12;/h5-8,12H,2-4,9-11H2,1H3,(H,18,21)(H3,17,19,20);1H.
What are the key properties of N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111055724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).