2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide

C20H17Cl2N5O3 — CID 24830041

IUPAC2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H17Cl2N5O3/c21-12-1-3-16-18(9-12)23-11-24-19(16)26-7-5-13(6-8-26)25-20(28)15-4-2-14(27(29)30)10-17(15)22/h1-4,9-11,13H,5-8H2,(H,25,28)
InChIKeyCUWKFBLJWJDWQY-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide

2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide (PubChem CID 24830041) has the molecular formula C20H17Cl2N5O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide
PubChem CID24830041
Molecular FormulaC20H17Cl2N5O3
Molecular Weight446.29 g/mol
Exact Mass445.07
IUPAC Name2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H17Cl2N5O3/c21-12-1-3-16-18(9-12)23-11-24-19(16)26-7-5-13(6-8-26)25-20(28)15-4-2-14(27(29)30)10-17(15)22/h1-4,9-11,13H,5-8H2,(H,25,28)
InChIKeyCUWKFBLJWJDWQY-UHFFFAOYSA-N
XLogP4.24
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-methylfuran-3-carboxamide
CID 86884110
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2,5-difluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 87611497
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 86839632
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 87015310
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
N-[1-(7-anilinoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide
CID 68879453
methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
CID 68879918
N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 161021022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide (CID 24830041) is 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide is O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide?
The InChIKey is CUWKFBLJWJDWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3/c21-12-1-3-16-18(9-12)23-11-24-19(16)26-7-5-13(6-8-26)25-20(28)15-4-2-14(27(29)30)10-17(15)22/h1-4,9-11,13H,5-8H2,(H,25,28).
What are the key properties of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide?
2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide has a molecular weight of 446.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 24830041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).