1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C27H39N5O — CID 109458664

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H39N5O/c1-22-17-26(11-12-32(22)21-23-7-4-3-5-8-23)30-27(28-2)29-19-24-9-6-10-25(18-24)20-31-13-15-33-16-14-31/h3-10,18,22,26H,11-17,19-21H2,1-2H3,(H2,28,29,30)
InChIKeyROCWYHVLDUCXKI-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.24
Rot. Bonds7

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 109458664) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID109458664
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H39N5O/c1-22-17-26(11-12-32(22)21-23-7-4-3-5-8-23)30-27(28-2)29-19-24-9-6-10-25(18-24)20-31-13-15-33-16-14-31/h3-10,18,22,26H,11-17,19-21H2,1-2H3,(H2,28,29,30)
InChIKeyROCWYHVLDUCXKI-UHFFFAOYSA-N
XLogP3.24
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.24
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

2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
CID 109457736
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457215
N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109457274
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109459147
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 109458664) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ROCWYHVLDUCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-22-17-26(11-12-32(22)21-23-7-4-3-5-8-23)30-27(28-2)29-19-24-9-6-10-25(18-24)20-31-13-15-33-16-14-31/h3-10,18,22,26H,11-17,19-21H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 449.64 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109458664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).