ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate

C25H29N5O2 — CID 134274909

IUPACethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N/C=C(\N)CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)15-20-9-11-22(12-10-20)29-16-21(26)17-30(18-23-7-3-5-13-27-23)19-24-8-4-6-14-28-24/h3-14,16,29H,2,15,17-19,26H2,1H3/b21-16-
InChIKeyADOQSPPYFGFHME-PGMHBOJBSA-N
MW431.54 g/mol
LogP3.50
Rot. Bonds11

About ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate

ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate (PubChem CID 134274909) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
PubChem CID134274909
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Nameethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N/C=C(\N)CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)15-20-9-11-22(12-10-20)29-16-21(26)17-30(18-23-7-3-5-13-27-23)19-24-8-4-6-14-28-24/h3-14,16,29H,2,15,17-19,26H2,1H3/b21-16-
InChIKeyADOQSPPYFGFHME-PGMHBOJBSA-N
XLogP3.50
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate with MolForge

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Related Compounds

2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148
methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
CID 134274898
ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
CID 142301368
(3aR,6R,7aR)-N-[2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]ethyl]-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxamide;azane;molecular hydrogen
CID 142289349
ethyl acetate;2-pyridin-2-ylacetic acid
CID 70044808
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375
ethyl 2-phenylacetate
CID 7590
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3288655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate (CID 134274909) is ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N/C=C(\N)CN(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate?
The InChIKey is ADOQSPPYFGFHME-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-32-25(31)15-20-9-11-22(12-10-20)29-16-21(26)17-30(18-23-7-3-5-13-27-23)19-24-8-4-6-14-28-24/h3-14,16,29H,2,15,17-19,26H2,1H3/b21-16-.
What are the key properties of ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate?
ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate has a molecular weight of 431.54 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate is sourced from PubChem (CID 134274909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).