N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C15H21N3O3 — CID 60946313

IUPACN-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCCCN(CC(N)=O)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H21N3O3/c1-2-3-8-18(10-14(16)19)15(20)13-9-17-11-6-4-5-7-12(11)21-13/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeyCLBHBHGATDFGRI-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.97
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 60946313) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID60946313
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCCCCN(CC(N)=O)C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H21N3O3/c1-2-3-8-18(10-14(16)19)15(20)13-9-17-11-6-4-5-7-12(11)21-13/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeyCLBHBHGATDFGRI-UHFFFAOYSA-N
XLogP0.97
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401469
N-(3-amino-3-oxopropyl)-N-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113224406
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
N-ethyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60952807
N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
N-methyl-N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 112659382
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63207842
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 115985787
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 60946313) is N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CCCCN(CC(N)=O)C(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is CLBHBHGATDFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-3-8-18(10-14(16)19)15(20)13-9-17-11-6-4-5-7-12(11)21-13/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19).
What are the key properties of N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 60946313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).