N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide

C18H31N3O2 — CID 170603526

IUPACN-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCCCNC(=O)C1=CCC(C(O)NCC2CCNCC2)C=C1
InChIInChI=1S/C18H31N3O2/c1-2-3-10-20-17(22)15-4-6-16(7-5-15)18(23)21-13-14-8-11-19-12-9-14/h4-6,14,16,18-19,21,23H,2-3,7-13H2,1H3,(H,20,22)
InChIKeyPKRJFVHXHFLSNA-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.31
Rot. Bonds8

About N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide

N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 170603526) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID170603526
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCCCNC(=O)C1=CCC(C(O)NCC2CCNCC2)C=C1
InChIInChI=1S/C18H31N3O2/c1-2-3-10-20-17(22)15-4-6-16(7-5-15)18(23)21-13-14-8-11-19-12-9-14/h4-6,14,16,18-19,21,23H,2-3,7-13H2,1H3,(H,20,22)
InChIKeyPKRJFVHXHFLSNA-UHFFFAOYSA-N
XLogP1.31
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide (CID 170603526) is N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide is CCCCNC(=O)C1=CCC(C(O)NCC2CCNCC2)C=C1.
What is the InChIKey of N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PKRJFVHXHFLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-2-3-10-20-17(22)15-4-6-16(7-5-15)18(23)21-13-14-8-11-19-12-9-14/h4-6,14,16,18-19,21,23H,2-3,7-13H2,1H3,(H,20,22).
What are the key properties of N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide?
N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[hydroxy-(piperidin-4-ylmethylamino)methyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 170603526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).