ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate

C27H31N3O5 — CID 15942112

IUPACethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O5/c1-3-33-26(31)20-30(27(32)35-21-23-9-5-4-6-10-23)19-22-12-14-24(15-13-22)34-18-17-29(2)25-11-7-8-16-28-25/h4-16H,3,17-21H2,1-2H3
InChIKeyYVGZSCAGADVWKL-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.30
Rot. Bonds12

About ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate

ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate (PubChem CID 15942112) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
PubChem CID15942112
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nameethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O5/c1-3-33-26(31)20-30(27(32)35-21-23-9-5-4-6-10-23)19-22-12-14-24(15-13-22)34-18-17-29(2)25-11-7-8-16-28-25/h4-16H,3,17-21H2,1-2H3
InChIKeyYVGZSCAGADVWKL-UHFFFAOYSA-N
XLogP4.30
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 70023419
benzyl N,N-bis[2-(4-aminophenoxy)ethyl]carbamate
CID 135223658
N,N-dimethyl-4-[2-[methyl(pyridin-2-yl)amino]ethoxy]benzenesulfonamide
CID 75375799
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 2-[(3-aminopyrazine-2-carbonyl)-benzylamino]acetate
CID 15377951
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate (CID 15942112) is ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate is CCOC(=O)CN(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate?
The InChIKey is YVGZSCAGADVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-33-26(31)20-30(27(32)35-21-23-9-5-4-6-10-23)19-22-12-14-24(15-13-22)34-18-17-29(2)25-11-7-8-16-28-25/h4-16H,3,17-21H2,1-2H3.
What are the key properties of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate?
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate has a molecular weight of 477.56 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 15942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).