4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine

C22H25N5O2 — CID 22921895

IUPAC4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
SMILESCCNc1cc2ncnc(N3CCC(Cc4ccccc4)CC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O2/c1-2-23-20-14-19-18(13-21(20)27(28)29)22(25-15-24-19)26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-15,17,23H,2,8-12H2,1H3
InChIKeyMTRKAUYEYUNJTO-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.43
Rot. Bonds6

About 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine

4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine (PubChem CID 22921895) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
PubChem CID22921895
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
SMILESCCNc1cc2ncnc(N3CCC(Cc4ccccc4)CC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O2/c1-2-23-20-14-19-18(13-21(20)27(28)29)22(25-15-24-19)26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-15,17,23H,2,8-12H2,1H3
InChIKeyMTRKAUYEYUNJTO-UHFFFAOYSA-N
XLogP4.43
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine (CID 22921895) is 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine is CCNc1cc2ncnc(N3CCC(Cc4ccccc4)CC3)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine?
The InChIKey is MTRKAUYEYUNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-23-20-14-19-18(13-21(20)27(28)29)22(25-15-24-19)26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-15,17,23H,2,8-12H2,1H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine?
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine has a molecular weight of 391.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine is sourced from PubChem (CID 22921895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).