2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid

C28H30N2O4 — CID 160631280

IUPAC2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C28H30N2O4/c31-26(6-3-15-29-28(34)24-8-7-21-4-1-2-5-23(21)19-24)22-9-11-25(12-10-22)30-16-13-20(14-17-30)18-27(32)33/h1-2,4-5,7-12,19-20H,3,6,13-18H2,(H,29,34)(H,32,33)
InChIKeyRHYMIZJJNMIWLD-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.92
Rot. Bonds9

About 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid

2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 160631280) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid
PubChem CID160631280
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C28H30N2O4/c31-26(6-3-15-29-28(34)24-8-7-21-4-1-2-5-23(21)19-24)22-9-11-25(12-10-22)30-16-13-20(14-17-30)18-27(32)33/h1-2,4-5,7-12,19-20H,3,6,13-18H2,(H,29,34)(H,32,33)
InChIKeyRHYMIZJJNMIWLD-UHFFFAOYSA-N
XLogP4.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-aminophenyl)-4-oxobutyl]naphthalene-2-carboxamide
CID 161474898
methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate
CID 147221966
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 162216330
2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid
CID 158392728
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
N-pentylnaphthalene-2-carboxamide
CID 91722098
2-[1-(4-chlorophenyl)piperidin-4-yl]acetic acid
CID 82298626
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide;hydrochloride
CID 119546157
2-[3-(naphthalene-2-carbonylamino)propanoyl-(oxan-4-yl)amino]acetic acid
CID 75429098
2-[4-[3-(naphthalene-2-carbonylamino)propanoyl]morpholin-2-yl]acetic acid
CID 119247581
N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 31886454

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid (CID 160631280) is 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1.
What is the InChIKey of 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is RHYMIZJJNMIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-26(6-3-15-29-28(34)24-8-7-21-4-1-2-5-23(21)19-24)22-9-11-25(12-10-22)30-16-13-20(14-17-30)18-27(32)33/h1-2,4-5,7-12,19-20H,3,6,13-18H2,(H,29,34)(H,32,33).
What are the key properties of 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 160631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).