2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine

C20H35N5O — CID 111018753

IUPAC2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCn2c(C)cccc2=O)CC1
InChIInChI=1S/C20H35N5O/c1-4-13-24-15-10-18(11-16-24)23-20(21-3)22-12-5-6-14-25-17(2)8-7-9-19(25)26/h7-9,18H,4-6,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyPKKNSJDHGHHWGH-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.98
Rot. Bonds8

About 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018753) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018753
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCn2c(C)cccc2=O)CC1
InChIInChI=1S/C20H35N5O/c1-4-13-24-15-10-18(11-16-24)23-20(21-3)22-12-5-6-14-25-17(2)8-7-9-19(25)26/h7-9,18H,4-6,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyPKKNSJDHGHHWGH-UHFFFAOYSA-N
XLogP1.98
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110986645
2-methyl-1-(2-methylcyclopropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111963391
1-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111390870
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018753) is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCCn2c(C)cccc2=O)CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PKKNSJDHGHHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-13-24-15-10-18(11-16-24)23-20(21-3)22-12-5-6-14-25-17(2)8-7-9-19(25)26/h7-9,18H,4-6,10-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 361.53 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).