N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide

C27H37N3O2 — CID 42698664

IUPACN-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCCCC(NC(=O)CC(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H37N3O2/c1-4-11-24(28-25(31)20-21(2)3)27(32)30-18-16-29(17-19-30)26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24,26H,4,11,16-20H2,1-3H3,(H,28,31)
InChIKeyAORCPPRWNSOTQW-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.25
Rot. Bonds9

About N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide

N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide (PubChem CID 42698664) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
PubChem CID42698664
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCCCC(NC(=O)CC(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H37N3O2/c1-4-11-24(28-25(31)20-21(2)3)27(32)30-18-16-29(17-19-30)26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24,26H,4,11,16-20H2,1-3H3,(H,28,31)
InChIKeyAORCPPRWNSOTQW-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide (CID 42698664) is N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide is CCCC(NC(=O)CC(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide?
The InChIKey is AORCPPRWNSOTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-11-24(28-25(31)20-21(2)3)27(32)30-18-16-29(17-19-30)26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24,26H,4,11,16-20H2,1-3H3,(H,28,31).
What are the key properties of N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide?
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide has a molecular weight of 435.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 42698664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).