N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

C22H21ClN2O3 — CID 166600353

IUPACN-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h1,3-10,15H,11-14,16H2,(H,24,27)
InChIKeyBBMDTKKVDHDHEO-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.17
Rot. Bonds5

About N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166600353) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166600353
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h1,3-10,15H,11-14,16H2,(H,24,27)
InChIKeyBBMDTKKVDHDHEO-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.17
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-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 6470463
2-(4-chlorophenyl)-N-(3-ethoxypropyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5309735
2-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 856024
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
4-(3-chloro-N-prop-2-ynoylanilino)-N-[(4-methylphenyl)sulfonylmethyl]oxane-4-carboxamide
CID 166629391
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-benzyl-1-(3-chloro-N-prop-2-ynoylanilino)-4-hydroxycyclohexane-1-carboxamide
CID 166631551
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166600353) is N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is BBMDTKKVDHDHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h1,3-10,15H,11-14,16H2,(H,24,27).
What are the key properties of N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).