2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

C22H39N5O — CID 111623486

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCNc1ccccn1
InChIInChI=1S/C22H39N5O/c1-5-23-21(26-15-9-8-14-25-19-12-6-7-13-24-19)27-17-18-11-10-16-28-20(18)22(2,3)4/h6-7,12-13,18,20H,5,8-11,14-17H2,1-4H3,(H,24,25)(H2,23,26,27)
InChIKeyXNEQZYUZEYHLRG-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.67
Rot. Bonds9

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111623486) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111623486
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCNc1ccccn1
InChIInChI=1S/C22H39N5O/c1-5-23-21(26-15-9-8-14-25-19-12-6-7-13-24-19)27-17-18-11-10-16-28-20(18)22(2,3)4/h6-7,12-13,18,20H,5,8-11,14-17H2,1-4H3,(H,24,25)(H2,23,26,27)
InChIKeyXNEQZYUZEYHLRG-UHFFFAOYSA-N
XLogP3.67
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111622935
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111950009
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369988
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111643030
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111623486) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCNc1ccccn1.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is XNEQZYUZEYHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-5-23-21(26-15-9-8-14-25-19-12-6-7-13-24-19)27-17-18-11-10-16-28-20(18)22(2,3)4/h6-7,12-13,18,20H,5,8-11,14-17H2,1-4H3,(H,24,25)(H2,23,26,27).
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 389.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111623486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).