3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide

C16H25N3O2 — CID 115431926

IUPAC3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide
SMILESCCC(CC)(CN)C(=O)Nc1cccc(C(=O)NC)c1C
InChIInChI=1S/C16H25N3O2/c1-5-16(6-2,10-17)15(21)19-13-9-7-8-12(11(13)3)14(20)18-4/h7-9H,5-6,10,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyAEKFIDZSLSUBHU-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.06
Rot. Bonds6

About 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide

3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide (PubChem CID 115431926) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide
PubChem CID115431926
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide
SMILESCCC(CC)(CN)C(=O)Nc1cccc(C(=O)NC)c1C
InChIInChI=1S/C16H25N3O2/c1-5-16(6-2,10-17)15(21)19-13-9-7-8-12(11(13)3)14(20)18-4/h7-9H,5-6,10,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyAEKFIDZSLSUBHU-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
CID 115432487
3-[[(2R)-2-aminopropanoyl]amino]-N,2-dimethylbenzamide
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3-[(4-ethylbenzoyl)amino]-N,2-dimethylbenzamide
CID 46461694
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)phenyl]-2-ethylbutanamide
CID 115431675
3-[3-(ethylamino)propanoylamino]-N,2-dimethylbenzamide
CID 62835659
3-(2-aminohexanoylamino)-N,2-dimethylbenzamide
CID 60854743
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
3-[(3-chloro-2-methylpropanoyl)amino]-N,2-dimethylbenzamide
CID 55110621
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
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CID 79204866

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide (CID 115431926) is 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide is CCC(CC)(CN)C(=O)Nc1cccc(C(=O)NC)c1C.
What is the InChIKey of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide?
The InChIKey is AEKFIDZSLSUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-16(6-2,10-17)15(21)19-13-9-7-8-12(11(13)3)14(20)18-4/h7-9H,5-6,10,17H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide?
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide has a molecular weight of 291.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 115431926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).