(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

C17H21N7O2 — CID 18835439

IUPAC(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C17H21N7O2/c1-10-13-11(22-23-16(20)21)8-17(2,3)9-12(13)26-14(10)15(25)24(6-4-18)7-5-19/h6-9H2,1-3H3,(H4,20,21,23)/b22-11-
InChIKeyMHTJHTHJHWEADA-JJFYIABZSA-N
MW355.40 g/mol
LogP1.03
Rot. Bonds4

About (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835439) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835439
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C17H21N7O2/c1-10-13-11(22-23-16(20)21)8-17(2,3)9-12(13)26-14(10)15(25)24(6-4-18)7-5-19/h6-9H2,1-3H3,(H4,20,21,23)/b22-11-
InChIKeyMHTJHTHJHWEADA-JJFYIABZSA-N
XLogP1.03
TPSA157.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-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 (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835439) is (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(CC#N)CC#N)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2.
What is the InChIKey of (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MHTJHTHJHWEADA-JJFYIABZSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-10-13-11(22-23-16(20)21)8-17(2,3)9-12(13)26-14(10)15(25)24(6-4-18)7-5-19/h6-9H2,1-3H3,(H4,20,21,23)/b22-11-.
What are the key properties of (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).