2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C20H30ClN3O4 — CID 42625575

IUPAC2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)C(C)C)CC1
InChIInChI=1S/C20H30ClN3O4/c1-13(2)19(25)23-12-14-4-6-24(7-5-14)8-9-28-20(26)15-10-16(21)17(22)11-18(15)27-3/h10-11,13-14H,4-9,12,22H2,1-3H3,(H,23,25)
InChIKeyNVQATIZPLAZQLS-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.57
Rot. Bonds8

About 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 42625575) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID42625575
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)C(C)C)CC1
InChIInChI=1S/C20H30ClN3O4/c1-13(2)19(25)23-12-14-4-6-24(7-5-14)8-9-28-20(26)15-10-16(21)17(22)11-18(15)27-3/h10-11,13-14H,4-9,12,22H2,1-3H3,(H,23,25)
InChIKeyNVQATIZPLAZQLS-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625406
2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625493
CID 59280146
CID 59280146
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 11059976
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10741078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 42625575) is 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)C(C)C)CC1.
What is the InChIKey of 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is NVQATIZPLAZQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-13(2)19(25)23-12-14-4-6-24(7-5-14)8-9-28-20(26)15-10-16(21)17(22)11-18(15)27-3/h10-11,13-14H,4-9,12,22H2,1-3H3,(H,23,25).
What are the key properties of 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 411.93 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 42625575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).