N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide

C18H33N3O3 — CID 170755642

IUPACN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-13(24-12-15-7-4-3-5-8-15)17(20-14(2)22)18(23)21-10-6-9-16(21)11-19/h13,15-17H,3-12,19H2,1-2H3,(H,20,22)
InChIKeyAGIDJJANUUPBKY-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.43
Rot. Bonds7

About N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide

N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide (PubChem CID 170755642) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide
PubChem CID170755642
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-13(24-12-15-7-4-3-5-8-15)17(20-14(2)22)18(23)21-10-6-9-16(21)11-19/h13,15-17H,3-12,19H2,1-2H3,(H,20,22)
InChIKeyAGIDJJANUUPBKY-UHFFFAOYSA-N
XLogP1.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(cyclohexylmethoxy)-1-(2-formylpiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170758965
2-acetamido-3-(cyclopentylmethoxy)-N-methylbutanamide
CID 164605032
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 119634129
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 164605028
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585
N-[1,3-bis(cyclohexylmethoxy)butan-2-yl]acetamide
CID 164604144
ethyl 1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidine-3-carboxylate
CID 171594312
N-[1-(4,4-difluoropiperidin-1-yl)-3-(oxan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide
CID 164604744
N-[(3S)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]acetamide
CID 171593978
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81482767

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide (CID 170755642) is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1.
What is the InChIKey of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide?
The InChIKey is AGIDJJANUUPBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-13(24-12-15-7-4-3-5-8-15)17(20-14(2)22)18(23)21-10-6-9-16(21)11-19/h13,15-17H,3-12,19H2,1-2H3,(H,20,22).
What are the key properties of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide?
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide has a molecular weight of 339.48 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 170755642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).