tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate

C29H40N4O3 — CID 137281951

IUPACtert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C29H40N4O3/c1-29(2,3)36-28(35)21-11-9-19(10-12-21)20-13-15-23(16-14-20)33-26(30)25-24(17-18-31-27(25)34)32-22-7-5-4-6-8-22/h13-19,21-22H,4-12H2,1-3H3,(H2,30,33)(H2,31,32,34)
InChIKeyJSJRKKLTNHDZLW-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate

tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate (PubChem CID 137281951) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate
PubChem CID137281951
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Nametert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C29H40N4O3/c1-29(2,3)36-28(35)21-11-9-19(10-12-21)20-13-15-23(16-14-20)33-26(30)25-24(17-18-31-27(25)34)32-22-7-5-4-6-8-22/h13-19,21-22H,4-12H2,1-3H3,(H2,30,33)(H2,31,32,34)
InChIKeyJSJRKKLTNHDZLW-UHFFFAOYSA-N
XLogP5.77
TPSA109.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.77
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'}

Analyze tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 137130629
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
CID 137281958
tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate
CID 137307588
acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
CID 144713044
acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713166
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 145068255
4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713016
4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate (CID 137281951) is tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate?
The InChIKey is JSJRKKLTNHDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-29(2,3)36-28(35)21-11-9-19(10-12-21)20-13-15-23(16-14-20)33-26(30)25-24(17-18-31-27(25)34)32-22-7-5-4-6-8-22/h13-19,21-22H,4-12H2,1-3H3,(H2,30,33)(H2,31,32,34).
What are the key properties of tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate?
tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137281951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).