4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride

C20H29Cl2N3O3 — CID 70607387

IUPAC4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl.O
InChIInChI=1S/C20H26ClN3O2.ClH.H2O/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;;/h2-3,6,11-12,15H,4-5,7-10,13,22H2,1H3,(H,23,25);1H;1H2
InChIKeyMOYYNKYKIIPYEW-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.00
Rot. Bonds5

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

4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride (PubChem CID 70607387) has the molecular formula C20H29Cl2N3O3 and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
PubChem CID70607387
Molecular FormulaC20H29Cl2N3O3
Molecular Weight430.38 g/mol
Exact Mass429.16
IUPAC Name4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl.O
InChIInChI=1S/C20H26ClN3O2.ClH.H2O/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;;/h2-3,6,11-12,15H,4-5,7-10,13,22H2,1H3,(H,23,25);1H;1H2
InChIKeyMOYYNKYKIIPYEW-UHFFFAOYSA-N
XLogP3.00
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
CID 70607258
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-5-chloro-N-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 10205298
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-5-nitro-2-prop-2-enoxybenzamide
CID 12796105
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate
CID 139814269
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
CID 142628583

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride (CID 70607387) is 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2=CCC=CC2)CC1.Cl.O.
What is the InChIKey of 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride?
The InChIKey is MOYYNKYKIIPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.ClH.H2O/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;;/h2-3,6,11-12,15H,4-5,7-10,13,22H2,1H3,(H,23,25);1H;1H2.
What are the key properties of 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride?
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride has a molecular weight of 430.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride is sourced from PubChem (CID 70607387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).