N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide

C22H37N5O — CID 109480279

IUPACN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C22H37N5O/c1-19-8-4-5-9-20(19)21-18-27(16-17-28-21)22(23-2)24-10-6-12-26-13-7-11-25(3)14-15-26/h4-5,8-9,21H,6-7,10-18H2,1-3H3,(H,23,24)
InChIKeyBLLRSVBLRUVOLN-UHFFFAOYSA-N
MW387.57 g/mol
LogP1.97
Rot. Bonds5

About N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide

N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide (PubChem CID 109480279) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
PubChem CID109480279
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C22H37N5O/c1-19-8-4-5-9-20(19)21-18-27(16-17-28-21)22(23-2)24-10-6-12-26-13-7-11-25(3)14-15-26/h4-5,8-9,21H,6-7,10-18H2,1-3H3,(H,23,24)
InChIKeyBLLRSVBLRUVOLN-UHFFFAOYSA-N
XLogP1.97
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481283
N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480370
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-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481277
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
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-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480747
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide (CID 109480279) is N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide is C/N=C(/NCCCN1CCCN(C)CC1)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide?
The InChIKey is BLLRSVBLRUVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-19-8-4-5-9-20(19)21-18-27(16-17-28-21)22(23-2)24-10-6-12-26-13-7-11-25(3)14-15-26/h4-5,8-9,21H,6-7,10-18H2,1-3H3,(H,23,24).
What are the key properties of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide?
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide has a molecular weight of 387.57 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide is sourced from PubChem (CID 109480279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).