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

C20H22N6O6 — CID 18835820

IUPAC[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C20H22N6O6/c1-10-15-12(22-25-19(21)29)8-20(2,3)9-14(15)32-16(10)18(28)24-23-17(27)11-6-4-5-7-13(11)26(30)31/h4-7H,8-9H2,1-3H3,(H,23,27)(H,24,28)(H3,21,25,29)/b22-12-
InChIKeyHVLAJVHLRJBVDZ-UUYOSTAYSA-N
MW442.43 g/mol
LogP1.92
Rot. Bonds4

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

[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (PubChem CID 18835820) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
PubChem CID18835820
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C20H22N6O6/c1-10-15-12(22-25-19(21)29)8-20(2,3)9-14(15)32-16(10)18(28)24-23-17(27)11-6-4-5-7-13(11)26(30)31/h4-7H,8-9H2,1-3H3,(H,23,27)(H,24,28)(H3,21,25,29)/b22-12-
InChIKeyHVLAJVHLRJBVDZ-UUYOSTAYSA-N
XLogP1.92
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]guanidine
CID 18835487
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
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)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The IUPAC name of [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (CID 18835820) is [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The canonical SMILES for [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The InChIKey is HVLAJVHLRJBVDZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H22N6O6/c1-10-15-12(22-25-19(21)29)8-20(2,3)9-14(15)32-16(10)18(28)24-23-17(27)11-6-4-5-7-13(11)26(30)31/h4-7H,8-9H2,1-3H3,(H,23,27)(H,24,28)(H3,21,25,29)/b22-12-.
What are the key properties of [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea has a molecular weight of 442.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is sourced from PubChem (CID 18835820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).