2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C24H39N5O2 — CID 111839301

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCOCC1)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C24H39N5O2/c1-25-23(27-20-24(8-14-30-15-9-24)29-10-4-5-11-29)26-18-21-6-2-3-7-22(21)19-28-12-16-31-17-13-28/h2-3,6-7H,4-5,8-20H2,1H3,(H2,25,26,27)
InChIKeyXBTQPQNBXKYSSA-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.83
Rot. Bonds7

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

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111839301) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111839301
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCOCC1)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C24H39N5O2/c1-25-23(27-20-24(8-14-30-15-9-24)29-10-4-5-11-29)26-18-21-6-2-3-7-22(21)19-28-12-16-31-17-13-28/h2-3,6-7H,4-5,8-20H2,1H3,(H2,25,26,27)
InChIKeyXBTQPQNBXKYSSA-UHFFFAOYSA-N
XLogP1.83
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786313
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111375606
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111835665
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111839301) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is C/N=C(\NCc1ccccc1CN1CCOCC1)NCC1(N2CCCC2)CCOCC1.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is XBTQPQNBXKYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-25-23(27-20-24(8-14-30-15-9-24)29-10-4-5-11-29)26-18-21-6-2-3-7-22(21)19-28-12-16-31-17-13-28/h2-3,6-7H,4-5,8-20H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 429.61 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111839301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).