N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H32IN5O2 — CID 111217122

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ccccc1OC.I
InChIInChI=1S/C22H31N5O2.HI/c1-23-22(26-16-19-9-5-6-11-20(19)29-4)25-15-17-8-7-10-18(14-17)21(28)24-12-13-27(2)3;/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyJJHLWLZDMPGLNQ-UHFFFAOYSA-N
MW525.44 g/mol
LogP2.47
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111217122) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111217122
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ccccc1OC.I
InChIInChI=1S/C22H31N5O2.HI/c1-23-22(26-16-19-9-5-6-11-20(19)29-4)25-15-17-8-7-10-18(14-17)21(28)24-12-13-27(2)3;/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyJJHLWLZDMPGLNQ-UHFFFAOYSA-N
XLogP2.47
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 52.47
H-Bond Donors ≤ 53
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

3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111217405
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111653518
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111229990
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111217122) is N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ccccc1OC.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is JJHLWLZDMPGLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-23-22(26-16-19-9-5-6-11-20(19)29-4)25-15-17-8-7-10-18(14-17)21(28)24-12-13-27(2)3;/h5-11,14H,12-13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111217122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).