N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide

C16H31N3O2 — CID 102736188

IUPACN-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(C(=O)C[C@@H](CN)CC(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)8-15(10-17)9-16(21)19-6-4-14(5-7-19)11-18-13(3)20/h12,14-15H,4-11,17H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyUSUHOSISCMBAHE-HNNXBMFYSA-N
MW297.44 g/mol
LogP1.37
Rot. Bonds7

About N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide

N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 102736188) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
PubChem CID102736188
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC NameN-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(C(=O)C[C@@H](CN)CC(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)8-15(10-17)9-16(21)19-6-4-14(5-7-19)11-18-13(3)20/h12,14-15H,4-11,17H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyUSUHOSISCMBAHE-HNNXBMFYSA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 104874375
N-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]acetamide
CID 66567593
3-[4-(acetamidomethyl)piperidin-1-yl]-3-oxopropanoic acid
CID 102736982
3-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]-5-methylhexanamide
CID 106135609
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
3-(aminomethyl)-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 81071725
N-[[1-(5-hydroxypentanoyl)piperidin-4-yl]methyl]acetamide
CID 102737035
N-[[1-(N'-methylcarbamimidoyl)piperidin-4-yl]methyl]acetamide
CID 102736501
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]acetamide
CID 66567390
N-[[1-(4-methylpiperidine-1-carbonyl)piperidin-4-yl]methyl]acetamide
CID 102736162
N-[[(3R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]acetamide
CID 96554614

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide (CID 102736188) is N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(C(=O)C[C@@H](CN)CC(C)C)CC1.
What is the InChIKey of N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is USUHOSISCMBAHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(2)8-15(10-17)9-16(21)19-6-4-14(5-7-19)11-18-13(3)20/h12,14-15H,4-11,17H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 297.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 102736188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).