2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine

C20H40N4O — CID 111393165

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCN1CCC(C)CC1
InChIInChI=1S/C20H40N4O/c1-3-21-20(23-12-6-16-25-17-19-7-8-19)22-11-4-5-13-24-14-9-18(2)10-15-24/h18-19H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyJRFNDAMFMPYAQT-UHFFFAOYSA-N
MW352.57 g/mol
LogP2.87
Rot. Bonds12

About 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111393165) has the molecular formula C20H40N4O and a molecular weight of 352.57 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111393165
Molecular FormulaC20H40N4O
Molecular Weight352.57 g/mol
Exact Mass352.32
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCN1CCC(C)CC1
InChIInChI=1S/C20H40N4O/c1-3-21-20(23-12-6-16-25-17-19-7-8-19)22-11-4-5-13-24-14-9-18(2)10-15-24/h18-19H,3-17H2,1-2H3,(H2,21,22,23)
InChIKeyJRFNDAMFMPYAQT-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111391459
1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111643513
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111390640
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643949
1-ethyl-2-(3-methoxypropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 110973779
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371110
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387906
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111406971
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine (CID 111393165) is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CCCOCC1CC1)NCCCCN1CCC(C)CC1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is JRFNDAMFMPYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O/c1-3-21-20(23-12-6-16-25-17-19-7-8-19)22-11-4-5-13-24-14-9-18(2)10-15-24/h18-19H,3-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 352.57 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111393165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).