N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C25H35N3O2 — CID 134807638

IUPACN-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCN(C)C(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2
InChIInChI=1S/C25H35N3O2/c1-25(15-9-8-12-20-10-6-5-7-11-20)19-30-23-14-13-21(18-22(23)26-25)24(29)28(4)17-16-27(2)3/h5-7,10-11,13-14,18,26H,8-9,12,15-17,19H2,1-4H3
InChIKeyOEPRZNSLWXNUQO-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.30
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134807638) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134807638
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCN(C)C(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2
InChIInChI=1S/C25H35N3O2/c1-25(15-9-8-12-20-10-6-5-7-11-20)19-30-23-14-13-21(18-22(23)26-25)24(29)28(4)17-16-27(2)3/h5-7,10-11,13-14,18,26H,8-9,12,15-17,19H2,1-4H3
InChIKeyOEPRZNSLWXNUQO-UHFFFAOYSA-N
XLogP4.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 178026567
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 134810493
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
4-(chloromethyl)-N-methyl-N-(3-phenylpropyl)benzamide
CID 43588600
3-amino-N-methyl-N-(4-phenylbutyl)benzamide;hydrochloride
CID 119733712
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134804885

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134807638) is N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)CCN(C)C(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is OEPRZNSLWXNUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-25(15-9-8-12-20-10-6-5-7-11-20)19-30-23-14-13-21(18-22(23)26-25)24(29)28(4)17-16-27(2)3/h5-7,10-11,13-14,18,26H,8-9,12,15-17,19H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134807638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).