ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate

C27H31N5O4 — CID 173466804

IUPACethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C27H31N5O4/c1-4-36-27(33)16-29-14-19(13-28)26-15-30-24-8-7-20(11-25(24)31-26)32(17-18-5-6-18)21-9-22(34-2)12-23(10-21)35-3/h7-15,18H,4-6,16-17,28H2,1-3H3/b19-13?,29-14+
InChIKeyWMRAANYZZRWTJS-MPVBMTQJSA-N
MW489.58 g/mol
LogP4.13
Rot. Bonds11

About ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate

ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate (PubChem CID 173466804) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate
PubChem CID173466804
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nameethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C27H31N5O4/c1-4-36-27(33)16-29-14-19(13-28)26-15-30-24-8-7-20(11-25(24)31-26)32(17-18-5-6-18)21-9-22(34-2)12-23(10-21)35-3/h7-15,18H,4-6,16-17,28H2,1-3H3/b19-13?,29-14+
InChIKeyWMRAANYZZRWTJS-MPVBMTQJSA-N
XLogP4.13
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate?
The IUPAC name of ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate (CID 173466804) is ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(=CN)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1.
What is the InChIKey of ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate?
The InChIKey is WMRAANYZZRWTJS-MPVBMTQJSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-4-36-27(33)16-29-14-19(13-28)26-15-30-24-8-7-20(11-25(24)31-26)32(17-18-5-6-18)21-9-22(34-2)12-23(10-21)35-3/h7-15,18H,4-6,16-17,28H2,1-3H3/b19-13?,29-14+.
What are the key properties of ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate?
ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate has a molecular weight of 489.58 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate is sourced from PubChem (CID 173466804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).