2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine

C20H23N7O5 — CID 18835487

IUPAC2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C20H23N7O5/c1-10-15-12(23-26-19(21)22)8-20(2,3)9-14(15)32-16(10)18(29)25-24-17(28)11-6-4-5-7-13(11)27(30)31/h4-7H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H4,21,22,26)/b23-12-
InChIKeyDLXKSBRDVVKYRG-FMCGGJTJSA-N
MW441.45 g/mol
LogP1.52
Rot. Bonds4

About 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine

2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine (PubChem CID 18835487) has the molecular formula C20H23N7O5 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine
PubChem CID18835487
Molecular FormulaC20H23N7O5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Name2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C20H23N7O5/c1-10-15-12(23-26-19(21)22)8-20(2,3)9-14(15)32-16(10)18(29)25-24-17(28)11-6-4-5-7-13(11)27(30)31/h4-7H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H4,21,22,26)/b23-12-
InChIKeyDLXKSBRDVVKYRG-FMCGGJTJSA-N
XLogP1.52
TPSA191.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835820
(4Z)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835375
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(2,4-difluorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835527
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-nitrobenzamide
CID 19156506
4-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155330
3-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155498
(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835362
[(2-nitrobenzoyl)amino]urea
CID 61061190
3-methyl-N'-(2-nitrobenzoyl)-1-benzofuran-2-carbohydrazide
CID 26813929
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine (CID 18835487) is 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine is Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\N=C(N)N)CC(C)(C)C2.
What is the InChIKey of 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine?
The InChIKey is DLXKSBRDVVKYRG-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H23N7O5/c1-10-15-12(23-26-19(21)22)8-20(2,3)9-14(15)32-16(10)18(29)25-24-17(28)11-6-4-5-7-13(11)27(30)31/h4-7H,8-9H2,1-3H3,(H,24,28)(H,25,29)(H4,21,22,26)/b23-12-.
What are the key properties of 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine?
2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine has a molecular weight of 441.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine is sourced from PubChem (CID 18835487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).