1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one

C27H36N6O2 — CID 58809330

IUPAC1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C27H36N6O2/c1-21(35-22-10-5-4-6-11-22)27(34)33-18-16-32(17-19-33)20-25-29-24-13-8-7-12-23(24)26(30-25)28-14-9-15-31(2)3/h4-8,10-13,21H,9,14-20H2,1-3H3,(H,28,29,30)
InChIKeyPYRDFWDBTJYXNB-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.11
Rot. Bonds10

About 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one

1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 58809330) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID58809330
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C27H36N6O2/c1-21(35-22-10-5-4-6-11-22)27(34)33-18-16-32(17-19-33)20-25-29-24-13-8-7-12-23(24)26(30-25)28-14-9-15-31(2)3/h4-8,10-13,21H,9,14-20H2,1-3H3,(H,28,29,30)
InChIKeyPYRDFWDBTJYXNB-UHFFFAOYSA-N
XLogP3.11
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Doxazosin
CID 3157
Cp-724714
CID 9874913
CP-31398
CID 9950868
6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 6914629
N-{2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647893
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
N~2~-(3-methoxyphenyl)-N~4~-(tetrahydro-2-furanylmethyl)-2,4-quinazolinediamine hydrochloride
CID 2951909
Vuf5574
CID 4046493
N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL]ethyl}acetamide
CID 6914627
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11155432
N-(4-methyl-2-(pyrrolidin-1-yl)quinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11189610
2-(4-methoxyphenoxy)-N-(4-methyl-2-(pyrrolidin-1-yl)quinazolin-6-yl)acetamide
CID 11440762

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 58809330) is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is PYRDFWDBTJYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-21(35-22-10-5-4-6-11-22)27(34)33-18-16-32(17-19-33)20-25-29-24-13-8-7-12-23(24)26(30-25)28-14-9-15-31(2)3/h4-8,10-13,21H,9,14-20H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 476.63 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 58809330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).