octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

C25H41N3O7 — CID 67697944

IUPACoctyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCCCCCOC(=O)CNC(=O)Oc1ncc(C(=O)NCCCOCCCC)cc1OC
InChIInChI=1S/C25H41N3O7/c1-4-6-8-9-10-11-16-34-22(29)19-28-25(31)35-24-21(32-3)17-20(18-27-24)23(30)26-13-12-15-33-14-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,26,30)(H,28,31)
InChIKeyKZQKEGWKOFVIIT-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.02
Rot. Bonds19

About octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (PubChem CID 67697944) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameoctyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
PubChem CID67697944
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Nameoctyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCCCCCOC(=O)CNC(=O)Oc1ncc(C(=O)NCCCOCCCC)cc1OC
InChIInChI=1S/C25H41N3O7/c1-4-6-8-9-10-11-16-34-22(29)19-28-25(31)35-24-21(32-3)17-20(18-27-24)23(30)26-13-12-15-33-14-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,26,30)(H,28,31)
InChIKeyKZQKEGWKOFVIIT-UHFFFAOYSA-N
XLogP4.02
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octyl 2-[[5-(3-butoxypropylcarbamoyl)-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

hexyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67698257
pentyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67697237
ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 22363167
benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 11857273
ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 70276197
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
CID 140993978
hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
CID 141182772
ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 54557989
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
N-[3-(2-aminoethoxy)propyl]-3-hydroxy-4-methoxybenzamide
CID 106307767

Frequently Asked Questions

What is the IUPAC name of octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The IUPAC name of octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (CID 67697944) is octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.
What is the SMILES notation for octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The canonical SMILES for octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is CCCCCCCCOC(=O)CNC(=O)Oc1ncc(C(=O)NCCCOCCCC)cc1OC.
What is the InChIKey of octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The InChIKey is KZQKEGWKOFVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O7/c1-4-6-8-9-10-11-16-34-22(29)19-28-25(31)35-24-21(32-3)17-20(18-27-24)23(30)26-13-12-15-33-14-7-5-2/h17-18H,4-16,19H2,1-3H3,(H,26,30)(H,28,31).
What are the key properties of octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate has a molecular weight of 495.62 g/mol, XLogP of 4.02, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is sourced from PubChem (CID 67697944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).