4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide

C21H30ClN3O4 — CID 19994835

IUPAC4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCC(=O)CC2)CC1OC
InChIInChI=1S/C21H30ClN3O4/c1-28-19-10-17(23)16(22)9-15(19)21(27)24-18-7-8-25(12-20(18)29-2)11-13-3-5-14(26)6-4-13/h9-10,13,18,20H,3-8,11-12,23H2,1-2H3,(H,24,27)
InChIKeyGMEOAMSVWSYJJU-UHFFFAOYSA-N
MW423.94 g/mol
LogP2.51
Rot. Bonds6

About 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide (PubChem CID 19994835) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
PubChem CID19994835
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCC(=O)CC2)CC1OC
InChIInChI=1S/C21H30ClN3O4/c1-28-19-10-17(23)16(22)9-15(19)21(27)24-18-7-8-25(12-20(18)29-2)11-13-3-5-14(26)6-4-13/h9-10,13,18,20H,3-8,11-12,23H2,1-2H3,(H,24,27)
InChIKeyGMEOAMSVWSYJJU-UHFFFAOYSA-N
XLogP2.51
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 68593031
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333
propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 68592826
4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 87509046
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 87509749
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[(1-propanoylpiperidin-3-yl)methyl]piperidin-4-yl]benzamide
CID 68593871
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 87509170
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide (CID 19994835) is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCC(=O)CC2)CC1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is GMEOAMSVWSYJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-28-19-10-17(23)16(22)9-15(19)21(27)24-18-7-8-25(12-20(18)29-2)11-13-3-5-14(26)6-4-13/h9-10,13,18,20H,3-8,11-12,23H2,1-2H3,(H,24,27).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 423.94 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 19994835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).