1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C23H41N7O — CID 111930303

IUPAC1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NCC(C(C)C)N3CCOCC3)ccn2)CC1
InChIInChI=1S/C23H41N7O/c1-5-28-8-10-30(11-9-28)22-16-20(6-7-25-22)17-26-23(24-4)27-18-21(19(2)3)29-12-14-31-15-13-29/h6-7,16,19,21H,5,8-15,17-18H2,1-4H3,(H2,24,26,27)
InChIKeyXTMBTSUEOLDLOL-UHFFFAOYSA-N
MW431.63 g/mol
LogP1.25
Rot. Bonds8

About 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111930303) has the molecular formula C23H41N7O and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111930303
Molecular FormulaC23H41N7O
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NCC(C(C)C)N3CCOCC3)ccn2)CC1
InChIInChI=1S/C23H41N7O/c1-5-28-8-10-30(11-9-28)22-16-20(6-7-25-22)17-26-23(24-4)27-18-21(19(2)3)29-12-14-31-15-13-29/h6-7,16,19,21H,5,8-15,17-18H2,1-4H3,(H2,24,26,27)
InChIKeyXTMBTSUEOLDLOL-UHFFFAOYSA-N
XLogP1.25
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111934905
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679349
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953706
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930431
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111930442
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685507
1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111717812
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111930303) is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN1CCN(c2cc(CN/C(=N/C)NCC(C(C)C)N3CCOCC3)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is XTMBTSUEOLDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O/c1-5-28-8-10-30(11-9-28)22-16-20(6-7-25-22)17-26-23(24-4)27-18-21(19(2)3)29-12-14-31-15-13-29/h6-7,16,19,21H,5,8-15,17-18H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 431.63 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111930303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).