1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate

C20H26N2O4 — CID 163735699

IUPAC1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NC(Cc1ccccn1)C1C=CC=CC1)OC(=O)C(C)C
InChIInChI=1S/C20H26N2O4/c1-14(2)19(23)25-15(3)26-20(24)22-18(16-9-5-4-6-10-16)13-17-11-7-8-12-21-17/h4-9,11-12,14-16,18H,10,13H2,1-3H3,(H,22,24)
InChIKeyLDKBRLUCVYIOJE-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.40
Rot. Bonds7

About 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate

1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 163735699) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID163735699
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NC(Cc1ccccn1)C1C=CC=CC1)OC(=O)C(C)C
InChIInChI=1S/C20H26N2O4/c1-14(2)19(23)25-15(3)26-20(24)22-18(16-9-5-4-6-10-16)13-17-11-7-8-12-21-17/h4-9,11-12,14-16,18H,10,13H2,1-3H3,(H,22,24)
InChIKeyLDKBRLUCVYIOJE-UHFFFAOYSA-N
XLogP3.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate with MolForge

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Related Compounds

3-(methoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 138110809
[1-(2-methylcyclopropyl)-2-pyridin-2-ylethyl]hydrazine
CID 105234753
N-methyl-1-(2-methylcyclopentyl)-2-pyridin-2-ylethanamine
CID 107179871
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
(3-oxo-4-pyridin-2-ylbutan-2-yl)carbamic acid
CID 67240305
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
1-cyclopropyl-N-methyl-2-pyridin-2-ylethanamine
CID 63352689
tert-butyl N-[1-cyclopropyl-2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 103872270
N-(4-hydroxybutan-2-yl)-2-pyridin-2-ylacetamide
CID 83188668
[1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylethyl]hydrazine
CID 105258767
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
CID 43623163
3-amino-4-pyridin-2-ylbutan-2-one
CID 58265029

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate (CID 163735699) is 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate is CC(OC(=O)NC(Cc1ccccn1)C1C=CC=CC1)OC(=O)C(C)C.
What is the InChIKey of 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is LDKBRLUCVYIOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(2)19(23)25-15(3)26-20(24)22-18(16-9-5-4-6-10-16)13-17-11-7-8-12-21-17/h4-9,11-12,14-16,18H,10,13H2,1-3H3,(H,22,24).
What are the key properties of 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate?
1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 358.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 163735699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).