N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine

C29H37N3O2 — CID 142029208

IUPACN-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine
SMILES[H]/N=C(/c1cc2c(OCCCNC3CCN(Cc4cccc(C)c4)CC3)cccc2o1)C1CCC1
InChIInChI=1S/C29H37N3O2/c1-21-6-2-7-22(18-21)20-32-15-12-24(13-16-32)31-14-5-17-33-26-10-4-11-27-25(26)19-28(34-27)29(30)23-8-3-9-23/h2,4,6-7,10-11,18-19,23-24,30-31H,3,5,8-9,12-17,20H2,1H3/b30-29+
InChIKeyVLPYLBOGPGBODU-QVIHXGFCSA-N
MW459.63 g/mol
LogP5.93
Rot. Bonds10

About N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine

N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine (PubChem CID 142029208) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine
PubChem CID142029208
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine
SMILES[H]/N=C(/c1cc2c(OCCCNC3CCN(Cc4cccc(C)c4)CC3)cccc2o1)C1CCC1
InChIInChI=1S/C29H37N3O2/c1-21-6-2-7-22(18-21)20-32-15-12-24(13-16-32)31-14-5-17-33-26-10-4-11-27-25(26)19-28(34-27)29(30)23-8-3-9-23/h2,4,6-7,10-11,18-19,23-24,30-31H,3,5,8-9,12-17,20H2,1H3/b30-29+
InChIKeyVLPYLBOGPGBODU-QVIHXGFCSA-N
XLogP5.93
TPSA61.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
N-[3-(3-methylphenyl)propyl]cyclobutanamine
CID 22492849
ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029398
4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide
CID 58996574
4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride
CID 67131795
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615
1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
CID 142298746
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029295
N-(cyclobutylmethyl)-5-methyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83997030
1-(4-hydroxycyclohexyl)-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]urea
CID 110892524

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine?
The IUPAC name of N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine (CID 142029208) is N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine is [H]/N=C(/c1cc2c(OCCCNC3CCN(Cc4cccc(C)c4)CC3)cccc2o1)C1CCC1.
What is the InChIKey of N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine?
The InChIKey is VLPYLBOGPGBODU-QVIHXGFCSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-21-6-2-7-22(18-21)20-32-15-12-24(13-16-32)31-14-5-17-33-26-10-4-11-27-25(26)19-28(34-27)29(30)23-8-3-9-23/h2,4,6-7,10-11,18-19,23-24,30-31H,3,5,8-9,12-17,20H2,1H3/b30-29+.
What are the key properties of N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine?
N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine has a molecular weight of 459.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(cyclobutanecarboximidoyl)-1-benzofuran-4-yl]oxy]propyl]-1-[(3-methylphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 142029208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).