[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

C21H25N3O5 — CID 119520828

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(C(C)N)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-14(22)15-9-11-23(12-10-15)21(25)19-13-16(24(26)27)3-8-20(19)29-18-6-4-17(28-2)5-7-18/h3-8,13-15H,9-12,22H2,1-2H3
InChIKeyDCZNPJSVQCTODE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.60
Rot. Bonds6

About [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (PubChem CID 119520828) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
PubChem CID119520828
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(C(C)N)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-14(22)15-9-11-23(12-10-15)21(25)19-13-16(24(26)27)3-8-20(19)29-18-6-4-17(28-2)5-7-18/h3-8,13-15H,9-12,22H2,1-2H3
InChIKeyDCZNPJSVQCTODE-UHFFFAOYSA-N
XLogP3.60
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.60
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-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (CID 119520828) is [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(C(C)N)CC2)cc1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The InChIKey is DCZNPJSVQCTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14(22)15-9-11-23(12-10-15)21(25)19-13-16(24(26)27)3-8-20(19)29-18-6-4-17(28-2)5-7-18/h3-8,13-15H,9-12,22H2,1-2H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone has a molecular weight of 399.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is sourced from PubChem (CID 119520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).