3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid

C24H38N2O3 — CID 123772038

IUPAC3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid
SMILESCC(Cc1ccccc1)NCC1(COCC2CCC2)CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H38N2O3/c1-20(16-21-6-3-2-4-7-21)25-18-24(19-29-17-22-8-5-9-22)11-14-26(15-12-24)13-10-23(27)28/h2-4,6-7,20,22,25H,5,8-19H2,1H3,(H,27,28)
InChIKeyIGEIVRGPYVHTPK-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.58
Rot. Bonds12

About 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid

3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid (PubChem CID 123772038) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid
PubChem CID123772038
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid
SMILESCC(Cc1ccccc1)NCC1(COCC2CCC2)CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H38N2O3/c1-20(16-21-6-3-2-4-7-21)25-18-24(19-29-17-22-8-5-9-22)11-14-26(15-12-24)13-10-23(27)28/h2-4,6-7,20,22,25H,5,8-19H2,1H3,(H,27,28)
InChIKeyIGEIVRGPYVHTPK-UHFFFAOYSA-N
XLogP3.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786
N-(cyclopentylmethyl)-1-phenylpropan-2-amine
CID 63012592
3-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propanoic acid
CID 65055622
1-phenyl-N-(2-piperidin-1-ylethyl)propan-2-amine
CID 114993345
3-[4-[(cyclopropylamino)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propanoic acid
CID 134405787
3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302952
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
N-[[1-(phenylmethoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 102940549
1-[[4-[(cyclopropylamino)methyl]-4-(phenylmethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 139515845
N-(2-benzyl-3-methylbutyl)-2-(cyclopropylmethoxy)acetamide
CID 119045232
5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 103250470
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid (CID 123772038) is 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid is CC(Cc1ccccc1)NCC1(COCC2CCC2)CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid?
The InChIKey is IGEIVRGPYVHTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-20(16-21-6-3-2-4-7-21)25-18-24(19-29-17-22-8-5-9-22)11-14-26(15-12-24)13-10-23(27)28/h2-4,6-7,20,22,25H,5,8-19H2,1H3,(H,27,28).
What are the key properties of 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid?
3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid has a molecular weight of 402.58 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 123772038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).