N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide

C37H52N2O3 — CID 10120764

IUPACN-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIInChI=1S/C37H52N2O3/c1-4-7-10-11-31-12-18-35(19-13-31)37(41)39(27-26-38(24-8-5-2)25-9-6-3)30-32-14-16-33(17-15-32)34-20-22-36(23-21-34)42-29-28-40/h12-23,40H,4-11,24-30H2,1-3H3
InChIKeyROGCENAOUIXFGX-UHFFFAOYSA-N
MW572.83 g/mol
LogP8.00
Rot. Bonds20

About N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide

N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide (PubChem CID 10120764) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide
PubChem CID10120764
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC NameN-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIInChI=1S/C37H52N2O3/c1-4-7-10-11-31-12-18-35(19-13-31)37(41)39(27-26-38(24-8-5-2)25-9-6-3)30-32-14-16-33(17-15-32)34-20-22-36(23-21-34)42-29-28-40/h12-23,40H,4-11,24-30H2,1-3H3
InChIKeyROGCENAOUIXFGX-UHFFFAOYSA-N
XLogP8.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide?
The IUPAC name of N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide (CID 10120764) is N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide.
What is the SMILES notation for N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide?
The canonical SMILES for N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(OCCO)cc3)cc2)cc1.
What is the InChIKey of N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide?
The InChIKey is ROGCENAOUIXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-4-7-10-11-31-12-18-35(19-13-31)37(41)39(27-26-38(24-8-5-2)25-9-6-3)30-32-14-16-33(17-15-32)34-20-22-36(23-21-34)42-29-28-40/h12-23,40H,4-11,24-30H2,1-3H3.
What are the key properties of N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide?
N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide has a molecular weight of 572.83 g/mol, XLogP of 8.00, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dibutylamino)ethyl]-N-[[4-[4-(2-hydroxyethoxy)phenyl]phenyl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 10120764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).