methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate

C15H21N3O3 — CID 43784592

IUPACmethyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(N)=O)CC2)c1C
InChIInChI=1S/C15H21N3O3/c1-10-12(14(19)21-2)4-3-5-13(10)17-11-6-8-18(9-7-11)15(16)20/h3-5,11,17H,6-9H2,1-2H3,(H2,16,20)
InChIKeyYMMGRAUVPWXQRG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate

methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate (PubChem CID 43784592) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
PubChem CID43784592
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(N)=O)CC2)c1C
InChIInChI=1S/C15H21N3O3/c1-10-12(14(19)21-2)4-3-5-13(10)17-11-6-8-18(9-7-11)15(16)20/h3-5,11,17H,6-9H2,1-2H3,(H2,16,20)
InChIKeyYMMGRAUVPWXQRG-UHFFFAOYSA-N
XLogP1.74
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate
CID 43714402
4-(2-methylsulfanylanilino)piperidine-1-carboxamide
CID 43781018
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-(cyclopropylamino)benzoate
CID 83697867
N,2-dimethyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 43734523
4-[3-chloro-2-(dimethylamino)anilino]piperidine-1-carboxamide
CID 43789870
2-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43694058
3-[(4-aminocyclohexyl)amino]-2-methylbenzamide
CID 79723896
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
CID 43737247
4-(2,4-dimethoxyanilino)piperidine-1-carboxamide
CID 43758070

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate (CID 43784592) is methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate is COC(=O)c1cccc(NC2CCN(C(N)=O)CC2)c1C.
What is the InChIKey of methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate?
The InChIKey is YMMGRAUVPWXQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-12(14(19)21-2)4-3-5-13(10)17-11-6-8-18(9-7-11)15(16)20/h3-5,11,17H,6-9H2,1-2H3,(H2,16,20).
What are the key properties of methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate?
methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 43784592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).