ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate

C16H21N3O2 — CID 64624176

IUPACethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCCC(C)C
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)15-14(17-10-9-11(2)3)12-7-5-6-8-13(12)18-19-15/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyMKUWZPHFTLZPKE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate

ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate (PubChem CID 64624176) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
PubChem CID64624176
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCCC(C)C
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)15-14(17-10-9-11(2)3)12-7-5-6-8-13(12)18-19-15/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyMKUWZPHFTLZPKE-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
CID 64624179
ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
CID 65313889
ethyl 4-(cyclobutylmethylamino)cinnoline-3-carboxylate
CID 64624185
ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
CID 133406275
ethyl 4-(cyclobutylamino)cinnoline-3-carboxylate
CID 64624194
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967
ethyl 4-(3-methylbutylamino)-2-oxo-1H-quinoline-3-carboxylate
CID 91901357
ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
CID 104552290
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
ethyl 4-[methyl(2-methylprop-2-enyl)amino]cinnoline-3-carboxylate
CID 115967641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate (CID 64624176) is ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1NCCC(C)C.
What is the InChIKey of ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate?
The InChIKey is MKUWZPHFTLZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-21-16(20)15-14(17-10-9-11(2)3)12-7-5-6-8-13(12)18-19-15/h5-8,11H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate?
ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate is sourced from PubChem (CID 64624176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).