benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate

C24H36N2O3 — CID 145259527

IUPACbenzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOCC1(CNC2CC2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-28-19-23(17-25-21-8-9-21)12-14-26(15-13-23)18-24(10-5-11-24)22(27)29-16-20-6-3-2-4-7-20/h2-4,6-7,21,25H,5,8-19H2,1H3
InChIKeyOGWZSOKGRQXFBZ-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.38
Rot. Bonds10

About benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate

benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 145259527) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
PubChem CID145259527
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Namebenzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOCC1(CNC2CC2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-28-19-23(17-25-21-8-9-21)12-14-26(15-13-23)18-24(10-5-11-24)22(27)29-16-20-6-3-2-4-7-20/h2-4,6-7,21,25H,5,8-19H2,1H3
InChIKeyOGWZSOKGRQXFBZ-UHFFFAOYSA-N
XLogP3.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[(cyclopropylamino)methyl]-4-(phenylmethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 139515845
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 160793956
1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 139515811
1-benzyl-N-[[1-(methoxymethyl)cyclopentyl]methyl]piperidin-4-amine
CID 122566362
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 139515814
methyl 1-[[4-(methoxymethyl)-4-methylpiperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 139515865
tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate (CID 145259527) is benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate is COCC1(CNC2CC2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1.
What is the InChIKey of benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The InChIKey is OGWZSOKGRQXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-28-19-23(17-25-21-8-9-21)12-14-26(15-13-23)18-24(10-5-11-24)22(27)29-16-20-6-3-2-4-7-20/h2-4,6-7,21,25H,5,8-19H2,1H3.
What are the key properties of benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 145259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).