benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate

C19H23N3O3 — CID 177031510

IUPACbenzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate
SMILESC=C(CC(C)N)Nc1nccc(OC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13(20)11-14(2)22-18-17(16(24-3)9-10-21-18)19(23)25-12-15-7-5-4-6-8-15/h4-10,13H,2,11-12,20H2,1,3H3,(H,21,22)
InChIKeyJDRIYAHSCOTDCZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.11
Rot. Bonds8

About benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate

benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate (PubChem CID 177031510) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate
PubChem CID177031510
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namebenzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate
SMILESC=C(CC(C)N)Nc1nccc(OC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13(20)11-14(2)22-18-17(16(24-3)9-10-21-18)19(23)25-12-15-7-5-4-6-8-15/h4-10,13H,2,11-12,20H2,1,3H3,(H,21,22)
InChIKeyJDRIYAHSCOTDCZ-UHFFFAOYSA-N
XLogP3.11
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
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benzyl (2S)-2-aminopropanoate
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benzyl N-[(2S)-2-aminopropyl]carbamate
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benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate?
The IUPAC name of benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate (CID 177031510) is benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate.
What is the SMILES notation for benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate?
The canonical SMILES for benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate is C=C(CC(C)N)Nc1nccc(OC)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate?
The InChIKey is JDRIYAHSCOTDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(20)11-14(2)22-18-17(16(24-3)9-10-21-18)19(23)25-12-15-7-5-4-6-8-15/h4-10,13H,2,11-12,20H2,1,3H3,(H,21,22).
What are the key properties of benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate?
benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-aminopent-1-en-2-ylamino)-4-methoxypyridine-3-carboxylate is sourced from PubChem (CID 177031510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).