N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide

C29H38N6O2 — CID 164569952

IUPACN-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(OCCNc3nc(N4CCCCC4)nc4ccccc34)c2)CC1
InChIInChI=1S/C29H38N6O2/c1-34-17-12-22(13-18-34)21-31-28(36)23-8-7-9-24(20-23)37-19-14-30-27-25-10-3-4-11-26(25)32-29(33-27)35-15-5-2-6-16-35/h3-4,7-11,20,22H,2,5-6,12-19,21H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyKQKUGGFQCCEYEM-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.18
Rot. Bonds9

About N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide

N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide (PubChem CID 164569952) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide
PubChem CID164569952
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide
SMILESCN1CCC(CNC(=O)c2cccc(OCCNc3nc(N4CCCCC4)nc4ccccc34)c2)CC1
InChIInChI=1S/C29H38N6O2/c1-34-17-12-22(13-18-34)21-31-28(36)23-8-7-9-24(20-23)37-19-14-30-27-25-10-3-4-11-26(25)32-29(33-27)35-15-5-2-6-16-35/h3-4,7-11,20,22H,2,5-6,12-19,21H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyKQKUGGFQCCEYEM-UHFFFAOYSA-N
XLogP4.18
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide
CID 164570004
ethane;1-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethanone
CID 164569939
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
N-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995387
N-(3-methoxypropyl)-2-morpholin-4-ylquinazolin-4-amine
CID 91963759
N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23758346
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 60855444
N-[(1-methylpyrrolidin-3-yl)methyl]-2-(propylamino)pyridine-4-carboxamide
CID 62179148
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide (CID 164569952) is N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide is CN1CCC(CNC(=O)c2cccc(OCCNc3nc(N4CCCCC4)nc4ccccc34)c2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide?
The InChIKey is KQKUGGFQCCEYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-34-17-12-22(13-18-34)21-31-28(36)23-8-7-9-24(20-23)37-19-14-30-27-25-10-3-4-11-26(25)32-29(33-27)35-15-5-2-6-16-35/h3-4,7-11,20,22H,2,5-6,12-19,21H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide?
N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide has a molecular weight of 502.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-3-[2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethoxy]benzamide is sourced from PubChem (CID 164569952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).