N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

C21H36IN5O — CID 109481283

IUPACN'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-18-7-4-5-8-19(18)20-17-26(15-16-27-20)21(22-2)23-9-12-25-11-6-10-24(3)13-14-25;/h4-5,7-8,20H,6,9-17H2,1-3H3,(H,22,23);1H
InChIKeySXYIYSBHJQAOQB-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.20
Rot. Bonds4

About N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481283) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID109481283
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-18-7-4-5-8-19(18)20-17-26(15-16-27-20)21(22-2)23-9-12-25-11-6-10-24(3)13-14-25;/h4-5,7-8,20H,6,9-17H2,1-3H3,(H,22,23);1H
InChIKeySXYIYSBHJQAOQB-UHFFFAOYSA-N
XLogP2.20
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480279
N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480370
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480520
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481277
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N'-methyl-2-(2-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109480237
N'-methyl-2-(2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109481456
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572
N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480152
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (CID 109481283) is N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is SXYIYSBHJQAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-18-7-4-5-8-19(18)20-17-26(15-16-27-20)21(22-2)23-9-12-25-11-6-10-24(3)13-14-25;/h4-5,7-8,20H,6,9-17H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).