ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate

C20H30ClN3O4 — CID 18981931

IUPACethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(C)C1
InChIInChI=1S/C20H30ClN3O4/c1-4-28-19(25)6-5-8-24-9-7-17(13(2)12-24)23-20(26)14-10-15(21)16(22)11-18(14)27-3/h10-11,13,17H,4-9,12,22H2,1-3H3,(H,23,26)
InChIKeyOFWNEUVYQJVITM-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.71
Rot. Bonds8

About ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate

ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate (PubChem CID 18981931) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
PubChem CID18981931
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Nameethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(C)C1
InChIInChI=1S/C20H30ClN3O4/c1-4-28-19(25)6-5-8-24-9-7-17(13(2)12-24)23-20(26)14-10-15(21)16(22)11-18(14)27-3/h10-11,13,17H,4-9,12,22H2,1-3H3,(H,23,26)
InChIKeyOFWNEUVYQJVITM-UHFFFAOYSA-N
XLogP2.71
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.71
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-[(3R,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoic acid
CID 67766868
6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
CID 67527051
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate (CID 18981931) is ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)C(C)C1.
What is the InChIKey of ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate?
The InChIKey is OFWNEUVYQJVITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-4-28-19(25)6-5-8-24-9-7-17(13(2)12-24)23-20(26)14-10-15(21)16(22)11-18(14)27-3/h10-11,13,17H,4-9,12,22H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate?
ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate has a molecular weight of 411.93 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate is sourced from PubChem (CID 18981931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).