[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate

C17H20N4O4 — CID 110177011

IUPAC[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate
SMILESCCOC(=O)Nc1cccc(Nc2ccc(NOC(=O)CC)cn2)c1
InChIInChI=1S/C17H20N4O4/c1-3-16(22)25-21-14-8-9-15(18-11-14)19-12-6-5-7-13(10-12)20-17(23)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyAVMXDTMYSMLAOY-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.67
Rot. Bonds7

About [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate

[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate (PubChem CID 110177011) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate.

Molecular Properties

Compound Name[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate
PubChem CID110177011
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate
SMILESCCOC(=O)Nc1cccc(Nc2ccc(NOC(=O)CC)cn2)c1
InChIInChI=1S/C17H20N4O4/c1-3-16(22)25-21-14-8-9-15(18-11-14)19-12-6-5-7-13(10-12)20-17(23)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyAVMXDTMYSMLAOY-UHFFFAOYSA-N
XLogP3.67
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[5-(3-bromoanilino)-2-pyridinyl]carbamate
CID 113036036
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[2-[(6-anilino-3-pyridinyl)amino]pyrimidin-5-yl]carbamate
CID 110178368
methyl N-[6-(3-acetamidoanilino)-3-pyridinyl]carbamate
CID 113020514
ethyl N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]carbamate
CID 113019009
methyl 4-[[5-(ethoxycarbonylamino)-2-pyridinyl]amino]benzoate
CID 113020771
ethyl N-[5-(3,5-dichloroanilino)-2-pyridinyl]carbamate
CID 113036803
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[6-(2,4-dimethylanilino)-3-pyridinyl]carbamate
CID 110178980
ethyl N-[6-(4-phenylmethoxyanilino)-3-pyridinyl]carbamate
CID 113021244
methyl 2-[[5-(ethoxycarbonylamino)-2-pyridinyl]amino]benzoate
CID 113020643
ethyl N-[5-(2-ethyl-6-methylanilino)-2-pyridinyl]carbamate
CID 113032674

Frequently Asked Questions

What is the IUPAC name of [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate?
The IUPAC name of [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate (CID 110177011) is [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate.
What is the SMILES notation for [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate?
The canonical SMILES for [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate is CCOC(=O)Nc1cccc(Nc2ccc(NOC(=O)CC)cn2)c1.
What is the InChIKey of [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate?
The InChIKey is AVMXDTMYSMLAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-16(22)25-21-14-8-9-15(18-11-14)19-12-6-5-7-13(10-12)20-17(23)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate?
[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate has a molecular weight of 344.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate is sourced from PubChem (CID 110177011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).