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

C24H38N2O3 — CID 144903336

IUPACbenzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCCOCC1(CNC2CC2)CCN(CC2(C(=O)O)CCC2)CC1.c1ccccc1
InChIInChI=1S/C18H32N2O3.C6H6/c1-2-23-14-17(12-19-15-4-5-15)8-10-20(11-9-17)13-18(16(21)22)6-3-7-18;1-2-4-6-5-3-1/h15,19H,2-14H2,1H3,(H,21,22);1-6H
InChIKeyXPVQMTZAIXNZEE-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.80
Rot. Bonds9

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

benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 144903336) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namebenzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID144903336
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Namebenzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCCOCC1(CNC2CC2)CCN(CC2(C(=O)O)CCC2)CC1.c1ccccc1
InChIInChI=1S/C18H32N2O3.C6H6/c1-2-23-14-17(12-19-15-4-5-15)8-10-20(11-9-17)13-18(16(21)22)6-3-7-18;1-2-4-6-5-3-1/h15,19H,2-14H2,1H3,(H,21,22);1-6H
InChIKeyXPVQMTZAIXNZEE-UHFFFAOYSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 144903336) is benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is CCOCC1(CNC2CC2)CCN(CC2(C(=O)O)CCC2)CC1.c1ccccc1.
What is the InChIKey of benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XPVQMTZAIXNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3.C6H6/c1-2-23-14-17(12-19-15-4-5-15)8-10-20(11-9-17)13-18(16(21)22)6-3-7-18;1-2-4-6-5-3-1/h15,19H,2-14H2,1H3,(H,21,22);1-6H.
What are the key properties of benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 402.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[[4-[(cyclopropylamino)methyl]-4-(ethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 144903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).