(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide

C17H26BrN3O4 — CID 97094456

IUPAC(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide
SMILESCOc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC
InChIInChI=1S/C17H26BrN3O4/c1-11-9-21(6-5-20(11)10-12(2)22)17(23)19-14-8-16(25-4)15(24-3)7-13(14)18/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,19,23)/t11-,12-/m1/s1
InChIKeyPQSYHZYOPLMTAV-VXGBXAGGSA-N
MW416.32 g/mol
LogP2.39
Rot. Bonds5

About (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide

(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide (PubChem CID 97094456) has the molecular formula C17H26BrN3O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide
PubChem CID97094456
Molecular FormulaC17H26BrN3O4
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Name(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide
SMILESCOc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC
InChIInChI=1S/C17H26BrN3O4/c1-11-9-21(6-5-20(11)10-12(2)22)17(23)19-14-8-16(25-4)15(24-3)7-13(14)18/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,19,23)/t11-,12-/m1/s1
InChIKeyPQSYHZYOPLMTAV-VXGBXAGGSA-N
XLogP2.39
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide (CID 97094456) is (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide is COc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC.
What is the InChIKey of (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is PQSYHZYOPLMTAV-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H26BrN3O4/c1-11-9-21(6-5-20(11)10-12(2)22)17(23)19-14-8-16(25-4)15(24-3)7-13(14)18/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,19,23)/t11-,12-/m1/s1.
What are the key properties of (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide?
(3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 416.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-bromo-4,5-dimethoxyphenyl)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 97094456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).