N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide

C25H37N3O3 — CID 123776814

IUPACN-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESC=C(C(N)CCCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)C(C)(C)C
InChIInChI=1S/C25H37N3O3/c1-7-28(8-2)19-13-12-18-15-20(24(30)31-22(18)16-19)23(29)27-14-10-9-11-21(26)17(3)25(4,5)6/h12-13,15-16,21H,3,7-11,14,26H2,1-2,4-6H3,(H,27,29)
InChIKeyMBEQHWFLOMBFLB-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.47
Rot. Bonds10

About N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide

N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide (PubChem CID 123776814) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
PubChem CID123776814
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESC=C(C(N)CCCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)C(C)(C)C
InChIInChI=1S/C25H37N3O3/c1-7-28(8-2)19-13-12-18-15-20(24(30)31-22(18)16-19)23(29)27-14-10-9-11-21(26)17(3)25(4,5)6/h12-13,15-16,21H,3,7-11,14,26H2,1-2,4-6H3,(H,27,29)
InChIKeyMBEQHWFLOMBFLB-UHFFFAOYSA-N
XLogP4.47
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
CID 146955476
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
CID 160804475

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide (CID 123776814) is N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide is C=C(C(N)CCCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)C(C)(C)C.
What is the InChIKey of N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is MBEQHWFLOMBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-7-28(8-2)19-13-12-18-15-20(24(30)31-22(18)16-19)23(29)27-14-10-9-11-21(26)17(3)25(4,5)6/h12-13,15-16,21H,3,7-11,14,26H2,1-2,4-6H3,(H,27,29).
What are the key properties of N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide?
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 123776814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).