(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide

C22H37N3O2 — CID 97025367

IUPAC(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide
SMILESCC[C@@H](C)[C@H](C(=O)NCCCCN1CCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C22H37N3O2/c1-3-19(2)21(20-9-5-4-6-10-20)22(27)23-11-7-8-12-24-13-15-25(16-14-24)17-18-26/h4-6,9-10,19,21,26H,3,7-8,11-18H2,1-2H3,(H,23,27)/t19-,21+/m1/s1
InChIKeyVKCQPJVBMYPIDZ-CTNGQTDRSA-N
MW375.56 g/mol
LogP2.32
Rot. Bonds11

About (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide

(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide (PubChem CID 97025367) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide
PubChem CID97025367
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide
SMILESCC[C@@H](C)[C@H](C(=O)NCCCCN1CCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C22H37N3O2/c1-3-19(2)21(20-9-5-4-6-10-20)22(27)23-11-7-8-12-24-13-15-25(16-14-24)17-18-26/h4-6,9-10,19,21,26H,3,7-8,11-18H2,1-2H3,(H,23,27)/t19-,21+/m1/s1
InChIKeyVKCQPJVBMYPIDZ-CTNGQTDRSA-N
XLogP2.32
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
1-(2-ethylphenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]urea
CID 56790767
N-(3-bromobutyl)-3-methyl-2-phenylpentanamide
CID 114312530
(2S,3R)-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-phenylpentanamide
CID 95339120
N-but-3-enyl-3-methyl-2-phenylpentanamide
CID 113466088
3-methyl-N-(2-phenoxyethyl)-2-phenylpentanamide
CID 112794606
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-phenylpentanamide
CID 82990815
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-phenylpentanamide
CID 65315116
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
N-(2-aminobutyl)-3-methyl-2-phenylpentanamide
CID 63731148
N-(3-chloro-2-methylpropyl)-3-methyl-2-phenylpentanamide
CID 114302680
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide?
The IUPAC name of (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide (CID 97025367) is (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide.
What is the SMILES notation for (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide?
The canonical SMILES for (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide is CC[C@@H](C)[C@H](C(=O)NCCCCN1CCN(CCO)CC1)c1ccccc1.
What is the InChIKey of (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide?
The InChIKey is VKCQPJVBMYPIDZ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-3-19(2)21(20-9-5-4-6-10-20)22(27)23-11-7-8-12-24-13-15-25(16-14-24)17-18-26/h4-6,9-10,19,21,26H,3,7-8,11-18H2,1-2H3,(H,23,27)/t19-,21+/m1/s1.
What are the key properties of (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide?
(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide has a molecular weight of 375.56 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide is sourced from PubChem (CID 97025367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).