N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide

C15H25N3O2 — CID 155871917

IUPACN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCc2onc(CN(C)C)c2C1
InChIInChI=1S/C15H25N3O2/c1-10(2)7-15(19)16-11-5-6-14-12(8-11)13(17-20-14)9-18(3)4/h10-11H,5-9H2,1-4H3,(H,16,19)
InChIKeyCCSZMXGTSLRQKE-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.76
Rot. Bonds5

About N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide (PubChem CID 155871917) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
PubChem CID155871917
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCc2onc(CN(C)C)c2C1
InChIInChI=1S/C15H25N3O2/c1-10(2)7-15(19)16-11-5-6-14-12(8-11)13(17-20-14)9-18(3)4/h10-11H,5-9H2,1-4H3,(H,16,19)
InChIKeyCCSZMXGTSLRQKE-UHFFFAOYSA-N
XLogP1.76
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methoxypropanamide
CID 155876750
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
CID 155878118
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 155877431
3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875502
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
2-(oxan-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155871345
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]propanamide
CID 155871943
3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)butanamide
CID 113096517
2-cyclopentyl-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155878568
2-methyl-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
CID 155871562
5-[(1-methylpyrazole-3-carbonyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871461

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide (CID 155871917) is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide is CC(C)CC(=O)NC1CCc2onc(CN(C)C)c2C1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide?
The InChIKey is CCSZMXGTSLRQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10(2)7-15(19)16-11-5-6-14-12(8-11)13(17-20-14)9-18(3)4/h10-11H,5-9H2,1-4H3,(H,16,19).
What are the key properties of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide?
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide has a molecular weight of 279.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide is sourced from PubChem (CID 155871917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).