benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C29H37N3O3 — CID 144903301

IUPACbenzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(OCC2(CNC3CC3)CCN(CC3(C(=O)O)CCC3)CC2)c1.c1ccccc1
InChIInChI=1S/C23H31N3O3.C6H6/c24-14-18-3-1-4-20(13-18)29-17-22(15-25-19-5-6-19)9-11-26(12-10-22)16-23(21(27)28)7-2-8-23;1-2-4-6-5-3-1/h1,3-4,13,19,25H,2,5-12,15-17H2,(H,27,28);1-6H
InChIKeyYSRAQFYROAXZSS-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.71
Rot. Bonds9

About benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 144903301) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namebenzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID144903301
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Namebenzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(OCC2(CNC3CC3)CCN(CC3(C(=O)O)CCC3)CC2)c1.c1ccccc1
InChIInChI=1S/C23H31N3O3.C6H6/c24-14-18-3-1-4-20(13-18)29-17-22(15-25-19-5-6-19)9-11-26(12-10-22)16-23(21(27)28)7-2-8-23;1-2-4-6-5-3-1/h1,3-4,13,19,25H,2,5-12,15-17H2,(H,27,28);1-6H
InChIKeyYSRAQFYROAXZSS-UHFFFAOYSA-N
XLogP4.71
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-[(cyclopropylamino)methyl]-4-(phenylmethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 139515845
benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903336
1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 139515811
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 145259527
1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 118319871
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
CID 139515826
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165
1-[[4-[(3-fluorophenoxy)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 160617512
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310

Frequently Asked Questions

What is the IUPAC name of benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 144903301) is benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is N#Cc1cccc(OCC2(CNC3CC3)CCN(CC3(C(=O)O)CCC3)CC2)c1.c1ccccc1.
What is the InChIKey of benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YSRAQFYROAXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.C6H6/c24-14-18-3-1-4-20(13-18)29-17-22(15-25-19-5-6-19)9-11-26(12-10-22)16-23(21(27)28)7-2-8-23;1-2-4-6-5-3-1/h1,3-4,13,19,25H,2,5-12,15-17H2,(H,27,28);1-6H.
What are the key properties of benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 475.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 144903301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).