2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine

C20H23N5O2 — CID 11728238

IUPAC2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine
SMILESC[C@]12CC/C(=N\N=C(N)N)C=C1CC[C@@H]2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23N5O2/c1-20-9-8-14(23-24-19(21)22)10-12(20)6-7-13(20)11-25-17(26)15-4-2-3-5-16(15)18(25)27/h2-5,10,13H,6-9,11H2,1H3,(H4,21,22,24)/b23-14+/t13-,20+/m1/s1
InChIKeyNHANKAOOZAKQRJ-LRDFWHPZSA-N
MW365.44 g/mol
LogP2.05
Rot. Bonds3

About 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine

2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine (PubChem CID 11728238) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine
PubChem CID11728238
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine
SMILESC[C@]12CC/C(=N\N=C(N)N)C=C1CC[C@@H]2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23N5O2/c1-20-9-8-14(23-24-19(21)22)10-12(20)6-7-13(20)11-25-17(26)15-4-2-3-5-16(15)18(25)27/h2-5,10,13H,6-9,11H2,1H3,(H4,21,22,24)/b23-14+/t13-,20+/m1/s1
InChIKeyNHANKAOOZAKQRJ-LRDFWHPZSA-N
XLogP2.05
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine (CID 11728238) is 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine is C[C@]12CC/C(=N\N=C(N)N)C=C1CC[C@@H]2CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine?
The InChIKey is NHANKAOOZAKQRJ-LRDFWHPZSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20-9-8-14(23-24-19(21)22)10-12(20)6-7-13(20)11-25-17(26)15-4-2-3-5-16(15)18(25)27/h2-5,10,13H,6-9,11H2,1H3,(H4,21,22,24)/b23-14+/t13-,20+/m1/s1.
What are the key properties of 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine?
2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine has a molecular weight of 365.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(1S,7aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-ylidene]amino]guanidine is sourced from PubChem (CID 11728238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).