methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate

C20H30ClN3O4 — CID 142628583

IUPACmethyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
SMILESCOC(=O)CCCC(C)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C20H30ClN3O4/c1-13(5-4-6-19(25)28-3)24-9-7-14(8-10-24)23-20(26)15-11-16(21)17(22)12-18(15)27-2/h11-14H,4-10,22H2,1-3H3,(H,23,26)
InChIKeyJVJADDQFZMKJAT-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.86
Rot. Bonds8

About methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate

methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate (PubChem CID 142628583) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
PubChem CID142628583
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Namemethyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
SMILESCOC(=O)CCCC(C)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C20H30ClN3O4/c1-13(5-4-6-19(25)28-3)24-9-7-14(8-10-24)23-20(26)15-11-16(21)17(22)12-18(15)27-2/h11-14H,4-10,22H2,1-3H3,(H,23,26)
InChIKeyJVJADDQFZMKJAT-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
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-(2,3,5,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-2-yl)benzamide
CID 13121444
4-amino-5-chloro-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 119899547
4-amino-5-chloro-2-methoxy-N-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 139786669
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-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate?
The IUPAC name of methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate (CID 142628583) is methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate.
What is the SMILES notation for methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate?
The canonical SMILES for methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate is COC(=O)CCCC(C)N1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1.
What is the InChIKey of methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate?
The InChIKey is JVJADDQFZMKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-13(5-4-6-19(25)28-3)24-9-7-14(8-10-24)23-20(26)15-11-16(21)17(22)12-18(15)27-2/h11-14H,4-10,22H2,1-3H3,(H,23,26).
What are the key properties of methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate?
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate has a molecular weight of 411.93 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 142628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).