N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

C28H29N5O3 — CID 23085189

IUPACN-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESCC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-21(34)31(20-22-14-16-24(17-15-22)33(35)36)27-25-12-6-7-13-26(25)29-28(30-18-8-3-9-19-30)32(27)23-10-4-2-5-11-23/h2,4-7,10-17,27H,3,8-9,18-20H2,1H3
InChIKeyHMDRYMGWWGEKGR-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.64
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (PubChem CID 23085189) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
PubChem CID23085189
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESCC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-21(34)31(20-22-14-16-24(17-15-22)33(35)36)27-25-12-6-7-13-26(25)29-28(30-18-8-3-9-19-30)32(27)23-10-4-2-5-11-23/h2,4-7,10-17,27H,3,8-9,18-20H2,1H3
InChIKeyHMDRYMGWWGEKGR-UHFFFAOYSA-N
XLogP5.64
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (CID 23085189) is N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is CC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The InChIKey is HMDRYMGWWGEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-21(34)31(20-22-14-16-24(17-15-22)33(35)36)27-25-12-6-7-13-26(25)29-28(30-18-8-3-9-19-30)32(27)23-10-4-2-5-11-23/h2,4-7,10-17,27H,3,8-9,18-20H2,1H3.
What are the key properties of N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-N-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is sourced from PubChem (CID 23085189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).