2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

C18H33N5O — CID 111971480

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NCCOCCC(C)C
InChIInChI=1S/C18H33N5O/c1-16(2)9-14-24-15-13-23-18(19-3)22-12-7-6-11-21-17-8-4-5-10-20-17/h4-5,8,10,16H,6-7,9,11-15H2,1-3H3,(H,20,21)(H2,19,22,23)
InChIKeyPYDYOZPTZAKLMV-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.50
Rot. Bonds12

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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111971480) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111971480
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NCCOCCC(C)C
InChIInChI=1S/C18H33N5O/c1-16(2)9-14-24-15-13-23-18(19-3)22-12-7-6-11-21-17-8-4-5-10-20-17/h4-5,8,10,16H,6-7,9,11-15H2,1-3H3,(H,20,21)(H2,19,22,23)
InChIKeyPYDYOZPTZAKLMV-UHFFFAOYSA-N
XLogP2.50
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.50
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-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904524
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111971480) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(/NCCCCNc1ccccn1)NCCOCCC(C)C.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is PYDYOZPTZAKLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-16(2)9-14-24-15-13-23-18(19-3)22-12-7-6-11-21-17-8-4-5-10-20-17/h4-5,8,10,16H,6-7,9,11-15H2,1-3H3,(H,20,21)(H2,19,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 335.50 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111971480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).