N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide

C24H27N3O3 — CID 166628324

IUPACN-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(N(C)C)cc1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H27N3O3/c1-4-22(28)27(21-12-10-20(11-13-21)26(2)3)24(14-16-30-17-15-24)23(29)25-18-19-8-6-5-7-9-19/h1,5-13H,14-18H2,2-3H3,(H,25,29)
InChIKeyGKPICYRVXWBFBG-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.58
Rot. Bonds6

About N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide

N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide (PubChem CID 166628324) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide
PubChem CID166628324
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(N(C)C)cc1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H27N3O3/c1-4-22(28)27(21-12-10-20(11-13-21)26(2)3)24(14-16-30-17-15-24)23(29)25-18-19-8-6-5-7-9-19/h1,5-13H,14-18H2,2-3H3,(H,25,29)
InChIKeyGKPICYRVXWBFBG-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-phenylpropanamide
CID 126539121
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-phenylacetamide
CID 4411953
2-{[(acetylamino)acetyl]-2-methylanilino}-2-methyl-N-(2-methylphenyl)butanamide
CID 5110715
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7406737
N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166626530
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166627161
N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166633879
Eubulus-A80
CID 166600353
N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166631812
N-benzyl-4-(2-morpholin-4-yl-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166633017
4-ethoxy-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 51095853
N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide
CID 166630393

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide (CID 166628324) is N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide is C#CC(=O)N(c1ccc(N(C)C)cc1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The InChIKey is GKPICYRVXWBFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-22(28)27(21-12-10-20(11-13-21)26(2)3)24(14-16-30-17-15-24)23(29)25-18-19-8-6-5-7-9-19/h1,5-13H,14-18H2,2-3H3,(H,25,29).
What are the key properties of N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide?
N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide is sourced from PubChem (CID 166628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).