2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide

C12H20N2O2 — CID 142825303

IUPAC2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide
SMILESCOCC(N)C(=O)NCC1=C(C)CCC=C1
InChIInChI=1S/C12H20N2O2/c1-9-5-3-4-6-10(9)7-14-12(15)11(13)8-16-2/h4,6,11H,3,5,7-8,13H2,1-2H3,(H,14,15)
InChIKeyQRIOJTGVERNBCR-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.74
Rot. Bonds5

About 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide

2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide (PubChem CID 142825303) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide
PubChem CID142825303
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide
SMILESCOCC(N)C(=O)NCC1=C(C)CCC=C1
InChIInChI=1S/C12H20N2O2/c1-9-5-3-4-6-10(9)7-14-12(15)11(13)8-16-2/h4,6,11H,3,5,7-8,13H2,1-2H3,(H,14,15)
InChIKeyQRIOJTGVERNBCR-UHFFFAOYSA-N
XLogP0.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[2-[[(2E,4E)-4,6-bis(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-3-methoxypropanamide
CID 144692966
2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxypropanamide
CID 21910776
2-amino-N-(3,7-dimethylocta-2,6-dienyl)-3-hydroxypropanamide
CID 73853057
(2R)-2-acetamido-N-[(2E)-2-ethenylpenta-2,4-dienyl]-3-methoxypropanamide
CID 87061145
(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxypropanamide
CID 87282928
(2R)-2-acetamido-N-(cyclohexa-1,5-dien-1-ylmethyl)-3-methoxypropanamide
CID 90261543
tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 90261544
(2S)-2-amino-N-(3,7-dimethylocta-2,6-dienyl)-3-hydroxypropanamide
CID 91349062
2-acetamido-N-(2-ethylidenepent-3-enyl)-3-methoxypropanamide
CID 123602723
2-acetamido-3-methoxy-N-(2-methylidenebut-3-enyl)propanamide
CID 123745639
2-acetamido-3-methoxy-N-[[4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]propanamide
CID 123817681
2-amino-3-hydroxy-N-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]propanamide
CID 123831740

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide?
The IUPAC name of 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide (CID 142825303) is 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide.
What is the SMILES notation for 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide?
The canonical SMILES for 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide is COCC(N)C(=O)NCC1=C(C)CCC=C1.
What is the InChIKey of 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide?
The InChIKey is QRIOJTGVERNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-5-3-4-6-10(9)7-14-12(15)11(13)8-16-2/h4,6,11H,3,5,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide?
2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide has a molecular weight of 224.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]propanamide is sourced from PubChem (CID 142825303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).