4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

C24H31N3O2 — CID 71624404

IUPAC4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C24H31N3O2/c1-17-14-21(26-13-11-22(15-26)27-12-3-4-18(27)2)9-10-23(17)25-24(29)20-7-5-19(16-28)6-8-20/h5-10,14,18,22,28H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyCPAPRJJNHUQVHS-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.80
Rot. Bonds5

About 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 71624404) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID71624404
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C24H31N3O2/c1-17-14-21(26-13-11-22(15-26)27-12-3-4-18(27)2)9-10-23(17)25-24(29)20-7-5-19(16-28)6-8-20/h5-10,14,18,22,28H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyCPAPRJJNHUQVHS-UHFFFAOYSA-N
XLogP3.80
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 71624404) is 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is CPAPRJJNHUQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17-14-21(26-13-11-22(15-26)27-12-3-4-18(27)2)9-10-23(17)25-24(29)20-7-5-19(16-28)6-8-20/h5-10,14,18,22,28H,3-4,11-13,15-16H2,1-2H3,(H,25,29).
What are the key properties of 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 71624404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).