1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C18H28N4O — CID 110921087

IUPAC1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H28N4O/c1-3-14(2)21-18(19)20-13-15-7-9-16(10-8-15)17(23)22-11-5-4-6-12-22/h7-10,14H,3-6,11-13H2,1-2H3,(H3,19,20,21)
InChIKeyNQODQZZGAOAZRC-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.52
Rot. Bonds5

About 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 110921087) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID110921087
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H28N4O/c1-3-14(2)21-18(19)20-13-15-7-9-16(10-8-15)17(23)22-11-5-4-6-12-22/h7-10,14H,3-6,11-13H2,1-2H3,(H3,19,20,21)
InChIKeyNQODQZZGAOAZRC-UHFFFAOYSA-N
XLogP2.52
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036725
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111036766
1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
CID 110919823
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111714488
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036755
N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
CID 111928681
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
1-cyclopentyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110991395
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 110921087) is 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCC(C)N/C(N)=N/Cc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is NQODQZZGAOAZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-14(2)21-18(19)20-13-15-7-9-16(10-8-15)17(23)22-11-5-4-6-12-22/h7-10,14H,3-6,11-13H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110921087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).