5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide

C21H28ClN3O2 — CID 70607258

IUPAC5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
SMILESCNc1cc(OC)c(C(=O)NC2CCN(CC3=CCC=CC3)CC2)cc1Cl
InChIInChI=1S/C21H28ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-4,7,12-13,16,23H,5-6,8-11,14H2,1-2H3,(H,24,26)
InChIKeyBEIFNSCIPDXFLX-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.86
Rot. Bonds6

About 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide

5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide (PubChem CID 70607258) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
PubChem CID70607258
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
SMILESCNc1cc(OC)c(C(=O)NC2CCN(CC3=CCC=CC3)CC2)cc1Cl
InChIInChI=1S/C21H28ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-4,7,12-13,16,23H,5-6,8-11,14H2,1-2H3,(H,24,26)
InChIKeyBEIFNSCIPDXFLX-UHFFFAOYSA-N
XLogP3.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide
CID 159265969
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(methylamino)benzamide
CID 58730731
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
CID 12796105
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide?
The IUPAC name of 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide (CID 70607258) is 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide?
The canonical SMILES for 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide is CNc1cc(OC)c(C(=O)NC2CCN(CC3=CCC=CC3)CC2)cc1Cl.
What is the InChIKey of 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide?
The InChIKey is BEIFNSCIPDXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-4,7,12-13,16,23H,5-6,8-11,14H2,1-2H3,(H,24,26).
What are the key properties of 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide?
5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide has a molecular weight of 389.93 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide is sourced from PubChem (CID 70607258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).