1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C22H34N4O3 — CID 111369399

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)ccc1OC
InChIInChI=1S/C22H34N4O3/c1-6-10-29-21-12-18(7-8-20(21)27-5)13-24-22(23-4)25-14-19-16-26(9-11-28-19)15-17(2)3/h1,7-8,12,17,19H,9-11,13-16H2,2-5H3,(H2,23,24,25)
InChIKeyANDPTHDIDQKOGI-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.73
Rot. Bonds9

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369399) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369399
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)ccc1OC
InChIInChI=1S/C22H34N4O3/c1-6-10-29-21-12-18(7-8-20(21)27-5)13-24-22(23-4)25-14-19-16-26(9-11-28-19)15-17(2)3/h1,7-8,12,17,19H,9-11,13-16H2,2-5H3,(H2,23,24,25)
InChIKeyANDPTHDIDQKOGI-UHFFFAOYSA-N
XLogP1.73
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111839143
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369299
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368589
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369399) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C#CCOc1cc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is ANDPTHDIDQKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-6-10-29-21-12-18(7-8-20(21)27-5)13-24-22(23-4)25-14-19-16-26(9-11-28-19)15-17(2)3/h1,7-8,12,17,19H,9-11,13-16H2,2-5H3,(H2,23,24,25).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).