N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H28ClN3O3 — CID 144994941

IUPACN-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(CC)c2ccc(C)cc2O1.O=CNc1cccc(Cl)c1
InChIInChI=1S/C15H22N2O2.C7H6ClNO/c1-4-8-16-15(18)14-10-17(5-2)12-7-6-11(3)9-13(12)19-14;8-6-2-1-3-7(4-6)9-5-10/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,16,18);1-5H,(H,9,10)
InChIKeyGGZIWJPGQOXSBQ-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.02
Rot. Bonds6

About N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144994941) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID144994941
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(CC)c2ccc(C)cc2O1.O=CNc1cccc(Cl)c1
InChIInChI=1S/C15H22N2O2.C7H6ClNO/c1-4-8-16-15(18)14-10-17(5-2)12-7-6-11(3)9-13(12)19-14;8-6-2-1-3-7(4-6)9-5-10/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,16,18);1-5H,(H,9,10)
InChIKeyGGZIWJPGQOXSBQ-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9029180
2-[6-methyl-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 144994975
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42890517
fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144994922
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9425290
(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301610
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99788170
N-(3-chlorophenyl)-7-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 44516249

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144994941) is N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(CC)c2ccc(C)cc2O1.O=CNc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GGZIWJPGQOXSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C7H6ClNO/c1-4-8-16-15(18)14-10-17(5-2)12-7-6-11(3)9-13(12)19-14;8-6-2-1-3-7(4-6)9-5-10/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,16,18);1-5H,(H,9,10).
What are the key properties of N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)formamide;4-ethyl-7-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144994941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).