2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide

C22H26N6O — CID 166243447

IUPAC2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H26N6O/c23-20(29)16-27-11-6-12-28(14-13-27)22-25-19-10-5-4-9-18(19)21(26-22)24-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,23,29)(H,24,25,26)
InChIKeyLVQDQWCWYDDDAK-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.24
Rot. Bonds6

About 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide

2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide (PubChem CID 166243447) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
PubChem CID166243447
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H26N6O/c23-20(29)16-27-11-6-12-28(14-13-27)22-25-19-10-5-4-9-18(19)21(26-22)24-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,23,29)(H,24,25,26)
InChIKeyLVQDQWCWYDDDAK-UHFFFAOYSA-N
XLogP2.24
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
CID 25144317
1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid
CID 68723847
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382
ethane;1-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethanone
CID 164569939
4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 56953909
2-[[2-(4-ethylpiperazin-1-yl)quinazolin-4-yl]amino]ethanol
CID 2229253
2-(4-benzylpiperazin-1-yl)-N-cyclohexylquinazolin-4-amine
CID 2972912
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide (CID 166243447) is 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is LVQDQWCWYDDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c23-20(29)16-27-11-6-12-28(14-13-27)22-25-19-10-5-4-9-18(19)21(26-22)24-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,23,29)(H,24,25,26).
What are the key properties of 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide?
2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 166243447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).