methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate

C16H19ClN2O2 — CID 43778965

IUPACmethyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
SMILESC#CCN1CCC(Nc2ccc(Cl)c(C(=O)OC)c2)CC1
InChIInChI=1S/C16H19ClN2O2/c1-3-8-19-9-6-12(7-10-19)18-13-4-5-15(17)14(11-13)16(20)21-2/h1,4-5,11-12,18H,6-10H2,2H3
InChIKeyPTROLFSZZKHBJF-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate

methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate (PubChem CID 43778965) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
PubChem CID43778965
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
SMILESC#CCN1CCC(Nc2ccc(Cl)c(C(=O)OC)c2)CC1
InChIInChI=1S/C16H19ClN2O2/c1-3-8-19-9-6-12(7-10-19)18-13-4-5-15(17)14(11-13)16(20)21-2/h1,4-5,11-12,18H,6-10H2,2H3
InChIKeyPTROLFSZZKHBJF-UHFFFAOYSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43760832
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785748
N-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenyl]acetamide
CID 43756950
2-chloro-5-[(1-ethylpiperidin-4-yl)amino]benzoic acid
CID 43736226
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
CID 43767957
ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43774654
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
N-(2,5-dichloro-4-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 104726156
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate (CID 43778965) is methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate is C#CCN1CCC(Nc2ccc(Cl)c(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The InChIKey is PTROLFSZZKHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-8-19-9-6-12(7-10-19)18-13-4-5-15(17)14(11-13)16(20)21-2/h1,4-5,11-12,18H,6-10H2,2H3.
What are the key properties of methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate has a molecular weight of 306.79 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate is sourced from PubChem (CID 43778965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).