1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C18H37N5O — CID 111931998

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN(CCN/C(=N\C)NCC(C(C)C)N1CCOCC1)C1CC1
InChIInChI=1S/C18H37N5O/c1-5-22(16-6-7-16)9-8-20-18(19-4)21-14-17(15(2)3)23-10-12-24-13-11-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyNTRVPRNOBSCXMQ-UHFFFAOYSA-N
MW339.53 g/mol
LogP0.99
Rot. Bonds9

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931998) has the molecular formula C18H37N5O and a molecular weight of 339.53 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931998
Molecular FormulaC18H37N5O
Molecular Weight339.53 g/mol
Exact Mass339.30
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN(CCN/C(=N\C)NCC(C(C)C)N1CCOCC1)C1CC1
InChIInChI=1S/C18H37N5O/c1-5-22(16-6-7-16)9-8-20-18(19-4)21-14-17(15(2)3)23-10-12-24-13-11-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyNTRVPRNOBSCXMQ-UHFFFAOYSA-N
XLogP0.99
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284698
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111055071
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111693784
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-butan-2-yl-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110945267
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931998) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN(CCN/C(=N\C)NCC(C(C)C)N1CCOCC1)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is NTRVPRNOBSCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O/c1-5-22(16-6-7-16)9-8-20-18(19-4)21-14-17(15(2)3)23-10-12-24-13-11-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 339.53 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).