(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide

C20H31N3O3 — CID 151633612

IUPAC(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
SMILESCCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1
InChIInChI=1S/C20H31N3O3/c1-2-3-5-10-17(20(25)18-14-21-11-12-22-18)13-19(24)23-26-15-16-8-6-4-7-9-16/h4,6-9,17-18,21-22H,2-3,5,10-15H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyQRAPENUVZWGLMX-ROUUACIJSA-N
MW361.49 g/mol
LogP1.95
Rot. Bonds11

About (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide

(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide (PubChem CID 151633612) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide.

Molecular Properties

Compound Name(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
PubChem CID151633612
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
SMILESCCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1
InChIInChI=1S/C20H31N3O3/c1-2-3-5-10-17(20(25)18-14-21-11-12-22-18)13-19(24)23-26-15-16-8-6-4-7-9-16/h4,6-9,17-18,21-22H,2-3,5,10-15H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyQRAPENUVZWGLMX-ROUUACIJSA-N
XLogP1.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide?
The IUPAC name of (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide (CID 151633612) is (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide.
What is the SMILES notation for (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide?
The canonical SMILES for (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide is CCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1.
What is the InChIKey of (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide?
The InChIKey is QRAPENUVZWGLMX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-3-5-10-17(20(25)18-14-21-11-12-22-18)13-19(24)23-26-15-16-8-6-4-7-9-16/h4,6-9,17-18,21-22H,2-3,5,10-15H2,1H3,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide?
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide has a molecular weight of 361.49 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide is sourced from PubChem (CID 151633612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).