N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide

C16H21N3O2 — CID 166944968

IUPACN-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(CO)cc2C1)/C(N)=C\CC
InChIInChI=1S/C16H21N3O2/c1-3-4-15(17)11(2)18-16(21)19-8-13-6-5-12(10-20)7-14(13)9-19/h4-7,20H,2-3,8-10,17H2,1H3,(H,18,21)/b15-4+
InChIKeyJCPXCPGOKYZXRD-SYZQJQIISA-N
MW287.36 g/mol
LogP1.97
Rot. Bonds4

About N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide

N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide (PubChem CID 166944968) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
PubChem CID166944968
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(CO)cc2C1)/C(N)=C\CC
InChIInChI=1S/C16H21N3O2/c1-3-4-15(17)11(2)18-16(21)19-8-13-6-5-12(10-20)7-14(13)9-19/h4-7,20H,2-3,8-10,17H2,1H3,(H,18,21)/b15-4+
InChIKeyJCPXCPGOKYZXRD-SYZQJQIISA-N
XLogP1.97
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide (CID 166944968) is N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide is C=C(NC(=O)N1Cc2ccc(CO)cc2C1)/C(N)=C\CC.
What is the InChIKey of N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is JCPXCPGOKYZXRD-SYZQJQIISA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-4-15(17)11(2)18-16(21)19-8-13-6-5-12(10-20)7-14(13)9-19/h4-7,20H,2-3,8-10,17H2,1H3,(H,18,21)/b15-4+.
What are the key properties of N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 166944968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).