4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide

C22H28N4O4 — CID 12796105

IUPAC4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
SMILESC=CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1
InChIInChI=1S/C22H28N4O4/c1-2-12-30-21-14-19(23)20(26(28)29)13-18(21)22(27)24-17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h2-4,7,13-14,17H,1,5-6,8-12,15,23H2,(H,24,27)
InChIKeyRSPLZPFPBDFYHO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.21
Rot. Bonds8

About 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide

4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide (PubChem CID 12796105) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
PubChem CID12796105
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
SMILESC=CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1
InChIInChI=1S/C22H28N4O4/c1-2-12-30-21-14-19(23)20(26(28)29)13-18(21)22(27)24-17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h2-4,7,13-14,17H,1,5-6,8-12,15,23H2,(H,24,27)
InChIKeyRSPLZPFPBDFYHO-UHFFFAOYSA-N
XLogP3.21
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide?
The IUPAC name of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide (CID 12796105) is 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide.
What is the SMILES notation for 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide?
The canonical SMILES for 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide is C=CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.
What is the InChIKey of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide?
The InChIKey is RSPLZPFPBDFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-2-12-30-21-14-19(23)20(26(28)29)13-18(21)22(27)24-17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h2-4,7,13-14,17H,1,5-6,8-12,15,23H2,(H,24,27).
What are the key properties of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide?
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide is sourced from PubChem (CID 12796105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).