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

C23H30N4O3 — CID 137281957

IUPACtert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28)
InChIKeyPOHKHSDYQBIEQY-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.11
Rot. Bonds5

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

tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate (PubChem CID 137281957) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate
PubChem CID137281957
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28)
InChIKeyPOHKHSDYQBIEQY-UHFFFAOYSA-N
XLogP4.11
TPSA109.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.11
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'}

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Related Compounds

methyl 4-(4-(N-(cyclohexylmethyl)carbamimidoyl)-3-hydroxyisothiazol-5-ylamino)benzoate
CID 44414016
1-(Cyclohexylamino)-2-methylpropan-2-yl 4-aminobenzoate--hydrogen chloride (1/1)
CID 50823
Benzoic acid, p-amino-, 2-(1-(1-cyclohexyl)ethylamino)-1,1-dimethylethyl ester
CID 52242
Benzoic acid, p-amino-, (1-cyclohexylaminomethyl)-2-propyl ester
CID 58022
butyl 4-(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamido)benzoate
CID 16010514
methyl 4-{7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}benzoate
CID 20878743
methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 164542801
Tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520202
Tert-butyl 2-[1-[2-(4-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520221
Tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520367
[1-(Cyclohexylamino)-2-methylpropan-2-yl] 4-aminobenzoate
CID 50824
Ethyl 4-{[(1E)-N-tert-butyl-3-(cyclohexylamino)propanimidoyl]amino}benzoate
CID 330703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate?
The IUPAC name of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate (CID 137281957) is tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate is CC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1.
What is the InChIKey of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate?
The InChIKey is POHKHSDYQBIEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28).
What are the key properties of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate?
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate has a molecular weight of 410.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate is sourced from PubChem (CID 137281957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).