N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide

C23H26N6O5 — CID 134110876

IUPACN-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESCOc1cc2ncnc(N3CCN(CCNC(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIInChI=1S/C23H26N6O5/c1-33-20-13-18-19(14-21(20)34-2)25-15-26-22(18)28-11-9-27(10-12-28)8-7-24-23(30)16-3-5-17(6-4-16)29(31)32/h3-6,13-15H,7-12H2,1-2H3,(H,24,30)
InChIKeyWTHJBIRRWPWYHD-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.11
Rot. Bonds8

About N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide

N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide (PubChem CID 134110876) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide
PubChem CID134110876
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC NameN-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESCOc1cc2ncnc(N3CCN(CCNC(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIInChI=1S/C23H26N6O5/c1-33-20-13-18-19(14-21(20)34-2)25-15-26-22(18)28-11-9-27(10-12-28)8-7-24-23(30)16-3-5-17(6-4-16)29(31)32/h3-6,13-15H,7-12H2,1-2H3,(H,24,30)
InChIKeyWTHJBIRRWPWYHD-UHFFFAOYSA-N
XLogP2.11
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
CID 22707479
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413812
N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707512
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 177373905
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide (CID 134110876) is N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide is COc1cc2ncnc(N3CCN(CCNC(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC.
What is the InChIKey of N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The InChIKey is WTHJBIRRWPWYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-33-20-13-18-19(14-21(20)34-2)25-15-26-22(18)28-11-9-27(10-12-28)8-7-24-23(30)16-3-5-17(6-4-16)29(31)32/h3-6,13-15H,7-12H2,1-2H3,(H,24,30).
What are the key properties of N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide has a molecular weight of 466.50 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 134110876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).