1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C23H40N4O3 — CID 111839143

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H40N4O3/c1-17(2)14-27-10-11-30-19(15-27)13-25-22(24-5)26-16-23(3,4)18-8-9-20(28-6)21(12-18)29-7/h8-9,12,17,19H,10-11,13-16H2,1-7H3,(H2,24,25,26)
InChIKeyCTLMSGKVJBCTFJ-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.50
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111839143) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111839143
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H40N4O3/c1-17(2)14-27-10-11-30-19(15-27)13-25-22(24-5)26-16-23(3,4)18-8-9-20(28-6)21(12-18)29-7/h8-9,12,17,19H,10-11,13-16H2,1-7H3,(H2,24,25,26)
InChIKeyCTLMSGKVJBCTFJ-UHFFFAOYSA-N
XLogP2.50
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.50
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-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369399
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111805178
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
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-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369171
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368825
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111291806
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111105582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111839143) is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(\NCC1CN(CC(C)C)CCO1)NCC(C)(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is CTLMSGKVJBCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-17(2)14-27-10-11-30-19(15-27)13-25-22(24-5)26-16-23(3,4)18-8-9-20(28-6)21(12-18)29-7/h8-9,12,17,19H,10-11,13-16H2,1-7H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111839143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).