methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate

C16H20N2O2 — CID 66411733

IUPACmethyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
SMILESCCn1cccc1CNc1cccc(C(=O)OC)c1C
InChIInChI=1S/C16H20N2O2/c1-4-18-10-6-7-13(18)11-17-15-9-5-8-14(12(15)2)16(19)20-3/h5-10,17H,4,11H2,1-3H3
InChIKeyMQIXPLQWDJZURE-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate

methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate (PubChem CID 66411733) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
PubChem CID66411733
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
SMILESCCn1cccc1CNc1cccc(C(=O)OC)c1C
InChIInChI=1S/C16H20N2O2/c1-4-18-10-6-7-13(18)11-17-15-9-5-8-14(12(15)2)16(19)20-3/h5-10,17H,4,11H2,1-3H3
InChIKeyMQIXPLQWDJZURE-UHFFFAOYSA-N
XLogP3.22
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate
CID 66413684
N,2-dimethyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66411550
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
2-[2-[(1-ethylpyrrol-2-yl)methylamino]phenyl]-N-methylacetamide
CID 66411921
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate (CID 66411733) is methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate is CCn1cccc1CNc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate?
The InChIKey is MQIXPLQWDJZURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-18-10-6-7-13(18)11-17-15-9-5-8-14(12(15)2)16(19)20-3/h5-10,17H,4,11H2,1-3H3.
What are the key properties of methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate?
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate has a molecular weight of 272.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 66411733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).