methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

C37H44N4O3 — CID 657149

IUPACmethyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKeyJJVQUUYZGJWBPW-UHFFFAOYSA-N
MW592.78 g/mol
LogP6.83
Rot. Bonds13

About methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate (PubChem CID 657149) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
PubChem CID657149
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC Namemethyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKeyJJVQUUYZGJWBPW-UHFFFAOYSA-N
XLogP6.83
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate (CID 657149) is methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
The InChIKey is JJVQUUYZGJWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39).
What are the key properties of methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate?
methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate has a molecular weight of 592.78 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 657149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).