N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C22H24N4O4 — CID 46533170

IUPACN-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccc(NC(=O)NC3CC3)cc2)C1=O
InChIInChI=1S/C22H24N4O4/c1-14-21(28)26(18-4-2-3-5-19(18)30-14)13-12-20(27)23-15-6-8-16(9-7-15)24-22(29)25-17-10-11-17/h2-9,14,17H,10-13H2,1H3,(H,23,27)(H2,24,25,29)
InChIKeyBDDZUFMLRQNZJJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.11
Rot. Bonds6

About N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 46533170) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID46533170
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccc(NC(=O)NC3CC3)cc2)C1=O
InChIInChI=1S/C22H24N4O4/c1-14-21(28)26(18-4-2-3-5-19(18)30-14)13-12-20(27)23-15-6-8-16(9-7-15)24-22(29)25-17-10-11-17/h2-9,14,17H,10-13H2,1H3,(H,23,27)(H2,24,25,29)
InChIKeyBDDZUFMLRQNZJJ-UHFFFAOYSA-N
XLogP3.11
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-N-propylbenzamide
CID 55894706
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
CID 46584733
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55615383
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647504
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24582273
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 46533170) is N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2ccc(NC(=O)NC3CC3)cc2)C1=O.
What is the InChIKey of N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is BDDZUFMLRQNZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-21(28)26(18-4-2-3-5-19(18)30-14)13-12-20(27)23-15-6-8-16(9-7-15)24-22(29)25-17-10-11-17/h2-9,14,17H,10-13H2,1H3,(H,23,27)(H2,24,25,29).
What are the key properties of N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 46533170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).