2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C23H39N5O — CID 111375711

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C23H39N5O/c1-19(2)28-10-6-7-20(17-28)15-25-23(24-3)26-16-21-8-4-5-9-22(21)18-27-11-13-29-14-12-27/h4-5,8-9,19-20H,6-7,10-18H2,1-3H3,(H2,24,25,26)
InChIKeyPMYSJKIIBMPUMY-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.30
Rot. Bonds7

About 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111375711) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111375711
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C23H39N5O/c1-19(2)28-10-6-7-20(17-28)15-25-23(24-3)26-16-21-8-4-5-9-22(21)18-27-11-13-29-14-12-27/h4-5,8-9,19-20H,6-7,10-18H2,1-3H3,(H2,24,25,26)
InChIKeyPMYSJKIIBMPUMY-UHFFFAOYSA-N
XLogP2.30
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.30
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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111174788
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374922
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111373964
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375646
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111375347
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111620763
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111375711) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCc1ccccc1CN1CCOCC1)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is PMYSJKIIBMPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-19(2)28-10-6-7-20(17-28)15-25-23(24-3)26-16-21-8-4-5-9-22(21)18-27-11-13-29-14-12-27/h4-5,8-9,19-20H,6-7,10-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111375711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).