N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

C22H20Cl2N2O3 — CID 166631812

IUPACN-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C22H20Cl2N2O3/c1-2-20(27)26(19-8-4-7-18(24)14-19)22(9-11-29-12-10-22)21(28)25-15-16-5-3-6-17(23)13-16/h1,3-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyWILRRZUSIRZUBD-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.83
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166631812) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166631812
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C22H20Cl2N2O3/c1-2-20(27)26(19-8-4-7-18(24)14-19)22(9-11-29-12-10-22)21(28)25-15-16-5-3-6-17(23)13-16/h1,3-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyWILRRZUSIRZUBD-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-benzyl-4-[4-(dimethylamino)-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 166628324
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide
CID 166629237
ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate
CID 166629457
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671
N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166633879
methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
CID 166635849
N-[2-(benzylamino)-1-(oxetan-3-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166635272
Eubulus-A80
CID 166600353
N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166627173

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166631812) is N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2cccc(Cl)c2)CCOCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is WILRRZUSIRZUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-20(27)26(19-8-4-7-18(24)14-19)22(9-11-29-12-10-22)21(28)25-15-16-5-3-6-17(23)13-16/h1,3-8,13-14H,9-12,15H2,(H,25,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 431.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166631812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).