1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine

C23H40N4O3 — CID 111494370

IUPAC1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCCN/C(=N\CC1CN(CC(C)C)CCO1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C23H40N4O3/c1-18(2)16-27-12-14-29-22(17-27)15-25-23(24-11-6-13-28-5)26-20-7-9-21(10-8-20)30-19(3)4/h7-10,18-19,22H,6,11-17H2,1-5H3,(H2,24,25,26)
InChIKeyXXZHLCZRSVSPAA-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.22
Rot. Bonds11

About 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111494370) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111494370
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCCN/C(=N\CC1CN(CC(C)C)CCO1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C23H40N4O3/c1-18(2)16-27-12-14-29-22(17-27)15-25-23(24-11-6-13-28-5)26-20-7-9-21(10-8-20)30-19(3)4/h7-10,18-19,22H,6,11-17H2,1-5H3,(H2,24,25,26)
InChIKeyXXZHLCZRSVSPAA-UHFFFAOYSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369011
2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872195
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869506
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667214
2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111032584
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111797012

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111494370) is 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine is COCCCN/C(=N\CC1CN(CC(C)C)CCO1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is XXZHLCZRSVSPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-18(2)16-27-12-14-29-22(17-27)15-25-23(24-11-6-13-28-5)26-20-7-9-21(10-8-20)30-19(3)4/h7-10,18-19,22H,6,11-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 420.60 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111494370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).