3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide

C13H22N2O — CID 130371800

IUPAC3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide
SMILESCC1C=CC(CC(NC(C)C)C(N)=O)=CC1
InChIInChI=1S/C13H22N2O/c1-9(2)15-12(13(14)16)8-11-6-4-10(3)5-7-11/h4,6-7,9-10,12,15H,5,8H2,1-3H3,(H2,14,16)
InChIKeyVCQTWGMBHGQFTI-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.75
Rot. Bonds5

About 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide

3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide (PubChem CID 130371800) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide
PubChem CID130371800
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide
SMILESCC1C=CC(CC(NC(C)C)C(N)=O)=CC1
InChIInChI=1S/C13H22N2O/c1-9(2)15-12(13(14)16)8-11-6-4-10(3)5-7-11/h4,6-7,9-10,12,15H,5,8H2,1-3H3,(H2,14,16)
InChIKeyVCQTWGMBHGQFTI-UHFFFAOYSA-N
XLogP1.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide?
The IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide (CID 130371800) is 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide?
The canonical SMILES for 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide is CC1C=CC(CC(NC(C)C)C(N)=O)=CC1.
What is the InChIKey of 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide?
The InChIKey is VCQTWGMBHGQFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)15-12(13(14)16)8-11-6-4-10(3)5-7-11/h4,6-7,9-10,12,15H,5,8H2,1-3H3,(H2,14,16).
What are the key properties of 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide?
3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide has a molecular weight of 222.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexa-1,5-dien-1-yl)-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 130371800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).