(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

C22H29ClN4O2 — CID 10180190

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCOCC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-16-14-26(20-19(23)6-5-11-24-20)12-13-27(16)21(28)25-18-9-7-17(8-10-18)22(2,3)15-29-4/h5-11,16H,12-15H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyOMDOGSOGIBVBTG-MRXNPFEDSA-N
MW416.95 g/mol
LogP4.40
Rot. Bonds5

About (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 10180190) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID10180190
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCOCC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-16-14-26(20-19(23)6-5-11-24-20)12-13-27(16)21(28)25-18-9-7-17(8-10-18)22(2,3)15-29-4/h5-11,16H,12-15H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyOMDOGSOGIBVBTG-MRXNPFEDSA-N
XLogP4.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (CID 10180190) is (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is COCC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is OMDOGSOGIBVBTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-16-14-26(20-19(23)6-5-11-24-20)12-13-27(16)21(28)25-18-9-7-17(8-10-18)22(2,3)15-29-4/h5-11,16H,12-15H2,1-4H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10180190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).