3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide

C32H39ClN4O4 — CID 145495541

IUPAC3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide
SMILESCCN(Cc1ccc2ccccc2c1)C(=O)C(C)(C)CCl.CN(C)C1(C(=O)NC=O)Cc2ccc(NC=O)cc2C1
InChIInChI=1S/C18H22ClNO.C14H17N3O3/c1-4-20(17(21)18(2,3)13-19)12-14-9-10-15-7-5-6-8-16(15)11-14;1-17(2)14(13(20)16-9-19)6-10-3-4-12(15-8-18)5-11(10)7-14/h5-11H,4,12-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,19,20)
InChIKeyGDKXIKSPAJJGNG-UHFFFAOYSA-N
MW579.14 g/mol
LogP4.38
Rot. Bonds10

About 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide

3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide (PubChem CID 145495541) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide
PubChem CID145495541
Molecular FormulaC32H39ClN4O4
Molecular Weight579.14 g/mol
Exact Mass578.27
IUPAC Name3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide
SMILESCCN(Cc1ccc2ccccc2c1)C(=O)C(C)(C)CCl.CN(C)C1(C(=O)NC=O)Cc2ccc(NC=O)cc2C1
InChIInChI=1S/C18H22ClNO.C14H17N3O3/c1-4-20(17(21)18(2,3)13-19)12-14-9-10-15-7-5-6-8-16(15)11-14;1-17(2)14(13(20)16-9-19)6-10-3-4-12(15-8-18)5-11(10)7-14/h5-11H,4,12-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,19,20)
InChIKeyGDKXIKSPAJJGNG-UHFFFAOYSA-N
XLogP4.38
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.14
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide (CID 145495541) is 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide is CCN(Cc1ccc2ccccc2c1)C(=O)C(C)(C)CCl.CN(C)C1(C(=O)NC=O)Cc2ccc(NC=O)cc2C1.
What is the InChIKey of 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide?
The InChIKey is GDKXIKSPAJJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.C14H17N3O3/c1-4-20(17(21)18(2,3)13-19)12-14-9-10-15-7-5-6-8-16(15)11-14;1-17(2)14(13(20)16-9-19)6-10-3-4-12(15-8-18)5-11(10)7-14/h5-11H,4,12-13H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,19,20).
What are the key properties of 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide?
3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 579.14 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-2,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide;2-(dimethylamino)-5-formamido-N-formyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 145495541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).