ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate

C22H27N3O5 — CID 55801513

IUPACethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOCCCNC(=O)c1cccc(NC(=O)c2ccc(C(=O)OCC)c(C)n2)c1
InChIInChI=1S/C22H27N3O5/c1-4-29-13-7-12-23-20(26)16-8-6-9-17(14-16)25-21(27)19-11-10-18(15(3)24-19)22(28)30-5-2/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyYGURBWAFQUZALG-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.98
Rot. Bonds10

About ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55801513) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55801513
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOCCCNC(=O)c1cccc(NC(=O)c2ccc(C(=O)OCC)c(C)n2)c1
InChIInChI=1S/C22H27N3O5/c1-4-29-13-7-12-23-20(26)16-8-6-9-17(14-16)25-21(27)19-11-10-18(15(3)24-19)22(28)30-5-2/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyYGURBWAFQUZALG-UHFFFAOYSA-N
XLogP2.98
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminobenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119717789
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252
N-(3-ethoxypropyl)-3-[(3-iodobenzoyl)amino]benzamide
CID 55801744
4-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119180627
4-chloro-N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51090386
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 55801625
N-(3-ethoxypropyl)-3-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]benzamide
CID 55968925
3-(2-aminopentanoylamino)-N-(3-ethoxypropyl)benzamide
CID 119286264
ethyl 6-[[3-(benzenesulfonamido)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55706019
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 53030354
2-benzyl-N-[3-(3-ethoxypropylcarbamoyl)phenyl]benzamide
CID 55801849
ethyl N-[3-(3-methoxypropylcarbamoyl)phenyl]carbamate
CID 29202825

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate (CID 55801513) is ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate is CCOCCCNC(=O)c1cccc(NC(=O)c2ccc(C(=O)OCC)c(C)n2)c1.
What is the InChIKey of ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is YGURBWAFQUZALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-29-13-7-12-23-20(26)16-8-6-9-17(14-16)25-21(27)19-11-10-18(15(3)24-19)22(28)30-5-2/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55801513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).