ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate

C24H27N3O4 — CID 166658112

IUPACethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCN1C(=O)Nc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C24H27N3O4/c1-2-30-22(28)14-20-7-4-9-27(20)24(29)26-19-12-18-8-10-31-23(18)21(13-19)17-6-3-5-16(11-17)15-25/h3,5-6,8,10-13,20H,2,4,7,9,14-15,25H2,1H3,(H,26,29)
InChIKeyGBBCVJQFEURGNY-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate

ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate (PubChem CID 166658112) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
PubChem CID166658112
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCN1C(=O)Nc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C24H27N3O4/c1-2-30-22(28)14-20-7-4-9-27(20)24(29)26-19-12-18-8-10-31-23(18)21(13-19)17-6-3-5-16(11-17)15-25/h3,5-6,8,10-13,20H,2,4,7,9,14-15,25H2,1H3,(H,26,29)
InChIKeyGBBCVJQFEURGNY-UHFFFAOYSA-N
XLogP4.51
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-propylpiperidine-1-carboxamide
CID 83055508
2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
CID 153201994
N-[3-(aminomethyl)phenyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 62478156
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
ethyl 2-[3-[[(2R)-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 125142667
ethyl 3-[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 139663966
ethyl 2-[1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidin-2-yl]acetate
CID 56890366
N-[3-(aminomethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628447
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate (CID 166658112) is ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate is CCOC(=O)CC1CCCN1C(=O)Nc1cc(-c2cccc(CN)c2)c2occc2c1.
What is the InChIKey of ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The InChIKey is GBBCVJQFEURGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-30-22(28)14-20-7-4-9-27(20)24(29)26-19-12-18-8-10-31-23(18)21(13-19)17-6-3-5-16(11-17)15-25/h3,5-6,8,10-13,20H,2,4,7,9,14-15,25H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate?
ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate has a molecular weight of 421.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 166658112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).