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

C17H27N5O3 — CID 18835362

IUPAC(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C17H27N5O3/c1-9(8-24-5)20-15(23)14-10(2)13-11(21-22-16(18)19)6-17(3,4)7-12(13)25-14/h9H,6-8H2,1-5H3,(H,20,23)(H4,18,19,22)/b21-11-
InChIKeyLJHAVTIGEKGYMQ-NHDPSOOVSA-N
MW349.44 g/mol
LogP1.30
Rot. Bonds5

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

(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835362) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835362
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C17H27N5O3/c1-9(8-24-5)20-15(23)14-10(2)13-11(21-22-16(18)19)6-17(3,4)7-12(13)25-14/h9H,6-8H2,1-5H3,(H,20,23)(H4,18,19,22)/b21-11-
InChIKeyLJHAVTIGEKGYMQ-NHDPSOOVSA-N
XLogP1.30
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835362) is (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)/C(=N\N=C(N)N)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is LJHAVTIGEKGYMQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-9(8-24-5)20-15(23)14-10(2)13-11(21-22-16(18)19)6-17(3,4)7-12(13)25-14/h9H,6-8H2,1-5H3,(H,20,23)(H4,18,19,22)/b21-11-.
What are the key properties of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).