ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate

C23H24N4O2 — CID 67884329

IUPACethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ccc(-c2c(CC)c[nH]c2C#N)cc1
InChIInChI=1S/C23H24N4O2/c1-3-16-14-26-20(12-24)21(16)17-10-8-15(9-11-17)13-27-22-18(23(28)29-4-2)6-5-7-19(22)25/h5-11,14,26-27H,3-4,13,25H2,1-2H3
InChIKeyQZRRMBHMJGFDPR-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.49
Rot. Bonds7

About ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate

ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate (PubChem CID 67884329) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate
PubChem CID67884329
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Nameethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ccc(-c2c(CC)c[nH]c2C#N)cc1
InChIInChI=1S/C23H24N4O2/c1-3-16-14-26-20(12-24)21(16)17-10-8-15(9-11-17)13-27-22-18(23(28)29-4-2)6-5-7-19(22)25/h5-11,14,26-27H,3-4,13,25H2,1-2H3
InChIKeyQZRRMBHMJGFDPR-UHFFFAOYSA-N
XLogP4.49
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate (CID 67884329) is ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCc1ccc(-c2c(CC)c[nH]c2C#N)cc1.
What is the InChIKey of ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate?
The InChIKey is QZRRMBHMJGFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-16-14-26-20(12-24)21(16)17-10-8-15(9-11-17)13-27-22-18(23(28)29-4-2)6-5-7-19(22)25/h5-11,14,26-27H,3-4,13,25H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate?
ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate is sourced from PubChem (CID 67884329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).