6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

C22H25ClN4O2 — CID 177120319

IUPAC6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(C(C)(C)C)nn3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O2/c1-22(2,3)20-12-11-19(26-27-20)21(28)25-14-5-7-15(8-6-14)29-16-9-10-18(24-4)17(23)13-16/h9-15H,5-8H2,1-3H3,(H,25,28)
InChIKeyURLRXOMGHDAWAI-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.10
Rot. Bonds4

About 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 177120319) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
PubChem CID177120319
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(C(C)(C)C)nn3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O2/c1-22(2,3)20-12-11-19(26-27-20)21(28)25-14-5-7-15(8-6-14)29-16-9-10-18(24-4)17(23)13-16/h9-15H,5-8H2,1-3H3,(H,25,28)
InChIKeyURLRXOMGHDAWAI-UHFFFAOYSA-N
XLogP5.10
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 167417174
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
CID 169195150
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[3-[2-[(2,4-dioxocyclohexyl)-methylamino]-2-oxoethyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 165051693

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 177120319) is 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(C(C)(C)C)nn3)CC2)cc1Cl.
What is the InChIKey of 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?
The InChIKey is URLRXOMGHDAWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-22(2,3)20-12-11-19(26-27-20)21(28)25-14-5-7-15(8-6-14)29-16-9-10-18(24-4)17(23)13-16/h9-15H,5-8H2,1-3H3,(H,25,28).
What are the key properties of 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177120319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).