N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide

C33H46N4O — CID 11785613

IUPACN-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cc2)cc1
InChIInChI=1S/C33H46N4O/c1-4-7-10-11-28-12-18-31(19-13-28)33(38)37(23-22-36(20-8-5-2)21-9-6-3)26-29-14-16-30(17-15-29)32-24-34-27-35-25-32/h12-19,24-25,27H,4-11,20-23,26H2,1-3H3
InChIKeyGNQCHRYKSHLWCJ-UHFFFAOYSA-N
MW514.76 g/mol
LogP7.42
Rot. Bonds17

About N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide

N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide (PubChem CID 11785613) has the molecular formula C33H46N4O and a molecular weight of 514.76 g/mol. Its IUPAC name is N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide
PubChem CID11785613
Molecular FormulaC33H46N4O
Molecular Weight514.76 g/mol
Exact Mass514.37
IUPAC NameN-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cc2)cc1
InChIInChI=1S/C33H46N4O/c1-4-7-10-11-28-12-18-31(19-13-28)33(38)37(23-22-36(20-8-5-2)21-9-6-3)26-29-14-16-30(17-15-29)32-24-34-27-35-25-32/h12-19,24-25,27H,4-11,20-23,26H2,1-3H3
InChIKeyGNQCHRYKSHLWCJ-UHFFFAOYSA-N
XLogP7.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 57.42
H-Bond Donors ≤ 50
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]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide?
The IUPAC name of N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide (CID 11785613) is N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide?
The canonical SMILES for N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide is CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cc2)cc1.
What is the InChIKey of N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide?
The InChIKey is GNQCHRYKSHLWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O/c1-4-7-10-11-28-12-18-31(19-13-28)33(38)37(23-22-36(20-8-5-2)21-9-6-3)26-29-14-16-30(17-15-29)32-24-34-27-35-25-32/h12-19,24-25,27H,4-11,20-23,26H2,1-3H3.
What are the key properties of N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide?
N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide has a molecular weight of 514.76 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dibutylamino)ethyl]-4-pentyl-N-[(4-pyrimidin-5-ylphenyl)methyl]benzamide is sourced from PubChem (CID 11785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).