ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride

C18H27Cl2N3O5 — CID 18981915

IUPACethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1.Cl
InChIInChI=1S/C18H26ClN3O5.ClH/c1-4-27-17(23)10-22-6-5-14(16(9-22)26-3)21-18(24)11-7-12(19)13(20)8-15(11)25-2;/h7-8,14,16H,4-6,9-10,20H2,1-3H3,(H,21,24);1H
InChIKeyIKFFIBTWEQUIOL-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.73
Rot. Bonds7

About ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride

ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride (PubChem CID 18981915) has the molecular formula C18H27Cl2N3O5 and a molecular weight of 436.34 g/mol. Its IUPAC name is ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
PubChem CID18981915
Molecular FormulaC18H27Cl2N3O5
Molecular Weight436.34 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1.Cl
InChIInChI=1S/C18H26ClN3O5.ClH/c1-4-27-17(23)10-22-6-5-14(16(9-22)26-3)21-18(24)11-7-12(19)13(20)8-15(11)25-2;/h7-8,14,16H,4-6,9-10,20H2,1-3H3,(H,21,24);1H
InChIKeyIKFFIBTWEQUIOL-UHFFFAOYSA-N
XLogP1.73
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
4-amino-5-chloro-N-[1-[2-(4-hydroxyanilino)-2-oxoethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 69406086
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593732
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 87509046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride (CID 18981915) is ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride is CCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(OC)C1.Cl.
What is the InChIKey of ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride?
The InChIKey is IKFFIBTWEQUIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O5.ClH/c1-4-27-17(23)10-22-6-5-14(16(9-22)26-3)21-18(24)11-7-12(19)13(20)8-15(11)25-2;/h7-8,14,16H,4-6,9-10,20H2,1-3H3,(H,21,24);1H.
What are the key properties of ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride?
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride has a molecular weight of 436.34 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 18981915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).