6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide

C19H26N2O3 — CID 67683025

IUPAC6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide
SMILESCCCCCNc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O
InChIInChI=1S/C19H26N2O3/c1-5-6-7-10-21-18-15(17(20)23)16(22)13-11-12(19(2,3)4)8-9-14(13)24-18/h8-9,11,21H,5-7,10H2,1-4H3,(H2,20,23)
InChIKeyYWZIKHCMSHSAPZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.79
Rot. Bonds6

About 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide

6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide (PubChem CID 67683025) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide
PubChem CID67683025
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide
SMILESCCCCCNc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O
InChIInChI=1S/C19H26N2O3/c1-5-6-7-10-21-18-15(17(20)23)16(22)13-11-12(19(2,3)4)8-9-14(13)24-18/h8-9,11,21H,5-7,10H2,1-4H3,(H2,20,23)
InChIKeyYWZIKHCMSHSAPZ-UHFFFAOYSA-N
XLogP3.79
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
4-tert-butyl-N-nonylbenzamide
CID 4642451
2-(2-methylpropylamino)-1-benzofuran-3-carboxamide
CID 174950344
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
1-(5-tert-butyl-3-ethyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 113459838
(3E)-3-[(Z)-but-2-enylidene]-6-tert-butyl-2-methylidenechromen-4-one
CID 89054156
N-(4-tert-butylphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195848
5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
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2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one
CID 71424272

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide?
The IUPAC name of 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide (CID 67683025) is 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide is CCCCCNc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O.
What is the InChIKey of 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide?
The InChIKey is YWZIKHCMSHSAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-6-7-10-21-18-15(17(20)23)16(22)13-11-12(19(2,3)4)8-9-14(13)24-18/h8-9,11,21H,5-7,10H2,1-4H3,(H2,20,23).
What are the key properties of 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide?
6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-oxo-2-(pentylamino)chromene-3-carboxamide is sourced from PubChem (CID 67683025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).