1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C25H43N5O2 — CID 111369171

IUPAC1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C25H43N5O2/c1-20(2)17-30-13-14-32-24(19-30)16-28-25(26-3)27-15-21-9-11-29(12-10-21)18-22-5-7-23(31-4)8-6-22/h5-8,20-21,24H,9-19H2,1-4H3,(H2,26,27,28)
InChIKeySPNQQGXKKPYPFQ-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.43
Rot. Bonds9

About 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369171) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369171
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C25H43N5O2/c1-20(2)17-30-13-14-32-24(19-30)16-28-25(26-3)27-15-21-9-11-29(12-10-21)18-22-5-7-23(31-4)8-6-22/h5-8,20-21,24H,9-19H2,1-4H3,(H2,26,27,28)
InChIKeySPNQQGXKKPYPFQ-UHFFFAOYSA-N
XLogP2.43
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.43
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

1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111368951
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111291806
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111502603
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369485
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368558
1-[(4-methoxyphenyl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]urea
CID 42889274
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369171) is 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCC1CCN(Cc2ccc(OC)cc2)CC1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is SPNQQGXKKPYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-20(2)17-30-13-14-32-24(19-30)16-28-25(26-3)27-15-21-9-11-29(12-10-21)18-22-5-7-23(31-4)8-6-22/h5-8,20-21,24H,9-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 445.65 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).