benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

C35H52N2O2 — CID 142033383

IUPACbenzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
SMILESCc1ccc(CCCC2CCN(CC3CCC(N(CC(=O)O)CC4CCCC4)C3)CC2)cc1.c1ccccc1
InChIInChI=1S/C29H46N2O2.C6H6/c1-23-9-11-24(12-10-23)7-4-8-25-15-17-30(18-16-25)20-27-13-14-28(19-27)31(22-29(32)33)21-26-5-2-3-6-26;1-2-4-6-5-3-1/h9-12,25-28H,2-8,13-22H2,1H3,(H,32,33);1-6H
InChIKeyDGJVEKBTMFAQBO-UHFFFAOYSA-N
MW532.81 g/mol
LogP7.46
Rot. Bonds11

About benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (PubChem CID 142033383) has the molecular formula C35H52N2O2 and a molecular weight of 532.81 g/mol. Its IUPAC name is benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.

Molecular Properties

Compound Namebenzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
PubChem CID142033383
Molecular FormulaC35H52N2O2
Molecular Weight532.81 g/mol
Exact Mass532.40
IUPAC Namebenzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
SMILESCc1ccc(CCCC2CCN(CC3CCC(N(CC(=O)O)CC4CCCC4)C3)CC2)cc1.c1ccccc1
InChIInChI=1S/C29H46N2O2.C6H6/c1-23-9-11-24(12-10-23)7-4-8-25-15-17-30(18-16-25)20-27-13-14-28(19-27)31(22-29(32)33)21-26-5-2-3-6-26;1-2-4-6-5-3-1/h9-12,25-28H,2-8,13-22H2,1H3,(H,32,33);1-6H
InChIKeyDGJVEKBTMFAQBO-UHFFFAOYSA-N
XLogP7.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The IUPAC name of benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (CID 142033383) is benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.
What is the SMILES notation for benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The canonical SMILES for benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is Cc1ccc(CCCC2CCN(CC3CCC(N(CC(=O)O)CC4CCCC4)C3)CC2)cc1.c1ccccc1.
What is the InChIKey of benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The InChIKey is DGJVEKBTMFAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2.C6H6/c1-23-9-11-24(12-10-23)7-4-8-25-15-17-30(18-16-25)20-27-13-14-28(19-27)31(22-29(32)33)21-26-5-2-3-6-26;1-2-4-6-5-3-1/h9-12,25-28H,2-8,13-22H2,1H3,(H,32,33);1-6H.
What are the key properties of benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid has a molecular weight of 532.81 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is sourced from PubChem (CID 142033383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).