N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide

C13H17N3O2 — CID 129156034

IUPACN-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide
SMILES[H]/N=C1\C=CC(=C)C=C1NC(=O)CCNC(=O)CC
InChIInChI=1S/C13H17N3O2/c1-3-12(17)15-7-6-13(18)16-11-8-9(2)4-5-10(11)14/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,17)(H,16,18)/b14-10+
InChIKeyLTGLCVSXDWRFSF-GXDHUFHOSA-N
MW247.30 g/mol
LogP1.05
Rot. Bonds5

About N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide

N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide (PubChem CID 129156034) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide.

Molecular Properties

Compound NameN-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide
PubChem CID129156034
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide
SMILES[H]/N=C1\C=CC(=C)C=C1NC(=O)CCNC(=O)CC
InChIInChI=1S/C13H17N3O2/c1-3-12(17)15-7-6-13(18)16-11-8-9(2)4-5-10(11)14/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,17)(H,16,18)/b14-10+
InChIKeyLTGLCVSXDWRFSF-GXDHUFHOSA-N
XLogP1.05
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide?
The IUPAC name of N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide (CID 129156034) is N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide.
What is the SMILES notation for N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide?
The canonical SMILES for N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide is [H]/N=C1\C=CC(=C)C=C1NC(=O)CCNC(=O)CC.
What is the InChIKey of N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide?
The InChIKey is LTGLCVSXDWRFSF-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-12(17)15-7-6-13(18)16-11-8-9(2)4-5-10(11)14/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,17)(H,16,18)/b14-10+.
What are the key properties of N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide?
N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide has a molecular weight of 247.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)-3-(propanoylamino)propanamide is sourced from PubChem (CID 129156034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).