4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride

C20H27ClN4O4 — CID 12796096

IUPAC4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
SMILESCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-28-19-12-17(21)18(24(26)27)11-16(19)20(25)22-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14;/h2-3,6,11-12,15H,4-5,7-10,13,21H2,1H3,(H,22,25);1H
InChIKeyBRZIRVXQYNNUKS-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.08
Rot. Bonds6

About 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride

4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride (PubChem CID 12796096) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
PubChem CID12796096
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
SMILESCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-28-19-12-17(21)18(24(26)27)11-16(19)20(25)22-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14;/h2-3,6,11-12,15H,4-5,7-10,13,21H2,1H3,(H,22,25);1H
InChIKeyBRZIRVXQYNNUKS-UHFFFAOYSA-N
XLogP3.08
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.08
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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Related Compounds

4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
CID 12796105
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
CID 70607258
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(Z)-but-2-enedioic acid
CID 44548035
4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 160693193
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
CID 67721126
3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 55951861
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 20689433

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride?
The IUPAC name of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride (CID 12796096) is 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride is COc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl.
What is the InChIKey of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride?
The InChIKey is BRZIRVXQYNNUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.ClH/c1-28-19-12-17(21)18(24(26)27)11-16(19)20(25)22-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14;/h2-3,6,11-12,15H,4-5,7-10,13,21H2,1H3,(H,22,25);1H.
What are the key properties of 4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride?
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 3.08, 6 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]-2-methoxy-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 12796096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).