(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

C22H29N3O3 — CID 97271882

IUPAC(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2OCCCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C22H29N3O3/c1-24-13-14-25(16-19(24)17-26)22(27)23-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,26H,7,10,13-17H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyVUGIPBBVDWQGFA-LJQANCHMSA-N
MW383.49 g/mol
LogP2.84
Rot. Bonds7

About (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide (PubChem CID 97271882) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
PubChem CID97271882
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2OCCCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C22H29N3O3/c1-24-13-14-25(16-19(24)17-26)22(27)23-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,26H,7,10,13-17H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyVUGIPBBVDWQGFA-LJQANCHMSA-N
XLogP2.84
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.84
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

(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
CID 125167089
(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 154900905
1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077530
2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 50964338
(2R)-2-ethyl-3-oxo-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 125159496
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
4-(3-phenylpropyl)-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113110129
2-(methylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54820711
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 154888171
2-(3-methoxypropylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54829343

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide (CID 97271882) is (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccccc2OCCCc2ccccc2)C[C@@H]1CO.
What is the InChIKey of (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is VUGIPBBVDWQGFA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24-13-14-25(16-19(24)17-26)22(27)23-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,26H,7,10,13-17H2,1H3,(H,23,27)/t19-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide?
(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 97271882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).