ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

C22H27N3O7 — CID 22363167

IUPACethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCOc1ccc(NC(=O)c2cnc(OC(=O)NCC(=O)OCC)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O7/c1-4-6-11-31-17-9-7-16(8-10-17)25-20(27)15-12-18(29-3)21(23-13-15)32-22(28)24-14-19(26)30-5-2/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyNRMCIHKMXIHOPJ-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.17
Rot. Bonds11

About ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (PubChem CID 22363167) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
PubChem CID22363167
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCOc1ccc(NC(=O)c2cnc(OC(=O)NCC(=O)OCC)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O7/c1-4-6-11-31-17-9-7-16(8-10-17)25-20(27)15-12-18(29-3)21(23-13-15)32-22(28)24-14-19(26)30-5-2/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyNRMCIHKMXIHOPJ-UHFFFAOYSA-N
XLogP3.17
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate 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

pentyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67697237
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944
ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 70276197
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(3-amino-4-methoxyphenyl)-4-hexadecoxybenzamide
CID 70436318
4-butoxy-N-(6-methoxy-3-pyridinyl)benzamide
CID 7478576
N-(3-amino-4-methoxyphenyl)-3-butoxybenzamide
CID 50878655
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846
N-[4-(2-aminoethoxy)phenyl]-3,5-dimethylbenzamide
CID 43369278
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
ethyl 6-[(2-butoxy-2-oxoethyl)carbamoyl]-5-propan-2-yloxypyridine-3-carboxylate
CID 54026144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (CID 22363167) is ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is CCCCOc1ccc(NC(=O)c2cnc(OC(=O)NCC(=O)OCC)c(OC)c2)cc1.
What is the InChIKey of ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The InChIKey is NRMCIHKMXIHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-4-6-11-31-17-9-7-16(8-10-17)25-20(27)15-12-18(29-3)21(23-13-15)32-22(28)24-14-19(26)30-5-2/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate has a molecular weight of 445.47 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is sourced from PubChem (CID 22363167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).