2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C22H41N5O2 — CID 111003651

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H41N5O2/c1-19-7-6-12-26(17-19)20(28)8-11-24-21(23-2)25-18-22(9-4-3-5-10-22)27-13-15-29-16-14-27/h19H,3-18H2,1-2H3,(H2,23,24,25)
InChIKeyWURVPIKWOPQRON-UHFFFAOYSA-N
MW407.60 g/mol
LogP1.84
Rot. Bonds6

About 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111003651) has the molecular formula C22H41N5O2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111003651
Molecular FormulaC22H41N5O2
Molecular Weight407.60 g/mol
Exact Mass407.33
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H41N5O2/c1-19-7-6-12-26(17-19)20(28)8-11-24-21(23-2)25-18-22(9-4-3-5-10-22)27-13-15-29-16-14-27/h19H,3-18H2,1-2H3,(H2,23,24,25)
InChIKeyWURVPIKWOPQRON-UHFFFAOYSA-N
XLogP1.84
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857315
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003344
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197
2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003239
N-tert-butyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003765
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111003651) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is WURVPIKWOPQRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O2/c1-19-7-6-12-26(17-19)20(28)8-11-24-21(23-2)25-18-22(9-4-3-5-10-22)27-13-15-29-16-14-27/h19H,3-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 407.60 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111003651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).