2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid

C15H29N3O3 — CID 107164815

IUPAC2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-15(6-2,12(19)20)17-13(21)16-11-14(3)7-9-18(4)10-8-14/h5-11H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyHBVRYOKZTJWLSB-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.66
Rot. Bonds6

About 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid

2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid (PubChem CID 107164815) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid
PubChem CID107164815
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-15(6-2,12(19)20)17-13(21)16-11-14(3)7-9-18(4)10-8-14/h5-11H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyHBVRYOKZTJWLSB-UHFFFAOYSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
CID 104889410
(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
CID 107164847
2-ethyl-2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 79804077
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 107164775
2-cyano-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-ethylbutanamide
CID 107164042
2-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]propanamide
CID 107163376
4-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107841534
3-[(1,4-dimethylpiperidin-4-yl)methyl]-1,1-dimethylurea
CID 103993093
6-[(1,4-dimethylpiperidin-4-yl)methylamino]-6-oxohexanoic acid
CID 107163135
2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
CID 115576468
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 107164095
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(ethylamino)propanamide
CID 107164032

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid (CID 107164815) is 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)NCC1(C)CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The InChIKey is HBVRYOKZTJWLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-5-15(6-2,12(19)20)17-13(21)16-11-14(3)7-9-18(4)10-8-14/h5-11H2,1-4H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 107164815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).