N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C17H22IN5O — CID 110970438

IUPACN-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NCc1ccccn1.I
InChIInChI=1S/C17H21N5O.HI/c1-13(23)22-15-8-5-6-14(10-15)11-20-17(18-2)21-12-16-7-3-4-9-19-16;/h3-10H,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H
InChIKeyDWLWGQLLGYUATQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.52
Rot. Bonds5

About N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 110970438) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID110970438
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC NameN-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NCc1ccccn1.I
InChIInChI=1S/C17H21N5O.HI/c1-13(23)22-15-8-5-6-14(10-15)11-20-17(18-2)21-12-16-7-3-4-9-19-16;/h3-10H,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H
InChIKeyDWLWGQLLGYUATQ-UHFFFAOYSA-N
XLogP2.52
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110968246
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111233234
3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 110968385
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
N-[(3-acetamidophenyl)methyl]pyridine-2-carboxamide
CID 46477958
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 110970438) is N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1cccc(NC(C)=O)c1)NCc1ccccn1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is DWLWGQLLGYUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.HI/c1-13(23)22-15-8-5-6-14(10-15)11-20-17(18-2)21-12-16-7-3-4-9-19-16;/h3-10H,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H.
What are the key properties of N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110970438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).