2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide

C16H22N4O3 — CID 17456697

IUPAC2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCc1nc2cc(NC(C)C(=O)NC(=O)NCC(C)C)ccc2o1
InChIInChI=1S/C16H22N4O3/c1-9(2)8-17-16(22)20-15(21)10(3)18-12-5-6-14-13(7-12)19-11(4)23-14/h5-7,9-10,18H,8H2,1-4H3,(H2,17,20,21,22)
InChIKeyYAXFXENIAQANBN-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide

2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 17456697) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID17456697
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCc1nc2cc(NC(C)C(=O)NC(=O)NCC(C)C)ccc2o1
InChIInChI=1S/C16H22N4O3/c1-9(2)8-17-16(22)20-15(21)10(3)18-12-5-6-14-13(7-12)19-11(4)23-14/h5-7,9-10,18H,8H2,1-4H3,(H2,17,20,21,22)
InChIKeyYAXFXENIAQANBN-UHFFFAOYSA-N
XLogP2.42
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
N-[2-(4-methoxyphenyl)ethyl]-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 51248657
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 41042415
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2S)-N-(2,4-dichlorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25348758
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
(2R)-N-carbamoyl-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propanamide
CID 34339582

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide (CID 17456697) is 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide is Cc1nc2cc(NC(C)C(=O)NC(=O)NCC(C)C)ccc2o1.
What is the InChIKey of 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is YAXFXENIAQANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9(2)8-17-16(22)20-15(21)10(3)18-12-5-6-14-13(7-12)19-11(4)23-14/h5-7,9-10,18H,8H2,1-4H3,(H2,17,20,21,22).
What are the key properties of 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide?
2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 318.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 17456697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).