4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide

C16H25N3O — CID 114484857

IUPAC4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CN1CCCC(C(C)N)C1
InChIInChI=1S/C16H25N3O/c1-11-8-13(16(18)20)5-6-14(11)9-19-7-3-4-15(10-19)12(2)17/h5-6,8,12,15H,3-4,7,9-10,17H2,1-2H3,(H2,18,20)
InChIKeyKUQYVNGPFOKZNM-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.65
Rot. Bonds4

About 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide

4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide (PubChem CID 114484857) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide
PubChem CID114484857
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CN1CCCC(C(C)N)C1
InChIInChI=1S/C16H25N3O/c1-11-8-13(16(18)20)5-6-14(11)9-19-7-3-4-15(10-19)12(2)17/h5-6,8,12,15H,3-4,7,9-10,17H2,1-2H3,(H2,18,20)
InChIKeyKUQYVNGPFOKZNM-UHFFFAOYSA-N
XLogP1.65
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119925700
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
2-[1-[(4-carbamoyl-2-methylphenyl)methyl]azetidin-3-yl]acetic acid
CID 114484637
3-methyl-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]benzamide
CID 114480039
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-3-methylbenzamide
CID 114485293
4-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbenzamide
CID 55215528
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide?
The IUPAC name of 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide (CID 114484857) is 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide?
The canonical SMILES for 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CN1CCCC(C(C)N)C1.
What is the InChIKey of 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide?
The InChIKey is KUQYVNGPFOKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-8-13(16(18)20)5-6-14(11)9-19-7-3-4-15(10-19)12(2)17/h5-6,8,12,15H,3-4,7,9-10,17H2,1-2H3,(H2,18,20).
What are the key properties of 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide?
4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide has a molecular weight of 275.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 114484857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).