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

C19H28N4O3 — CID 18835701

IUPAC[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H28N4O3/c1-11-5-7-23(8-6-11)17(24)16-12(2)15-13(21-22-18(20)25)9-19(3,4)10-14(15)26-16/h11H,5-10H2,1-4H3,(H3,20,22,25)/b21-13-
InChIKeyDRCRLBFYRWMSNF-BKUYFWCQSA-N
MW360.46 g/mol
LogP2.80
Rot. Bonds2

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

[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (PubChem CID 18835701) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
PubChem CID18835701
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H28N4O3/c1-11-5-7-23(8-6-11)17(24)16-12(2)15-13(21-22-18(20)25)9-19(3,4)10-14(15)26-16/h11H,5-10H2,1-4H3,(H3,20,22,25)/b21-13-
InChIKeyDRCRLBFYRWMSNF-BKUYFWCQSA-N
XLogP2.80
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(4Z)-4-(carbamoylhydrazinylidene)-N,3,6,6-tetramethyl-N-(1-methylpiperidin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835705
[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835532
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697
[(Z)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835735
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835852
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
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835538
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The IUPAC name of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea (CID 18835701) is [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The canonical SMILES for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is Cc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
The InChIKey is DRCRLBFYRWMSNF-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-11-5-7-23(8-6-11)17(24)16-12(2)15-13(21-22-18(20)25)9-19(3,4)10-14(15)26-16/h11H,5-10H2,1-4H3,(H3,20,22,25)/b21-13-.
What are the key properties of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea?
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea has a molecular weight of 360.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea is sourced from PubChem (CID 18835701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).