(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide

C28H30Cl2N4O4 — CID 57395135

IUPAC(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)CCc3ccccc3)cn2)c(Cl)c1
InChIInChI=1S/C28H30Cl2N4O4/c1-19-14-22(29)27(23(30)15-19)38-13-12-37-25-9-8-21(16-32-25)34-24(17-31-18-26(34)35)28(36)33(2)11-10-20-6-4-3-5-7-20/h3-9,14-16,24,31H,10-13,17-18H2,1-2H3/t24-/m1/s1
InChIKeyAKVQANSFZIFMNQ-XMMPIXPASA-N
MW557.48 g/mol
LogP4.16
Rot. Bonds10

About (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide

(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide (PubChem CID 57395135) has the molecular formula C28H30Cl2N4O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
PubChem CID57395135
Molecular FormulaC28H30Cl2N4O4
Molecular Weight557.48 g/mol
Exact Mass556.16
IUPAC Name(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)CCc3ccccc3)cn2)c(Cl)c1
InChIInChI=1S/C28H30Cl2N4O4/c1-19-14-22(29)27(23(30)15-19)38-13-12-37-25-9-8-21(16-32-25)34-24(17-31-18-26(34)35)28(36)33(2)11-10-20-6-4-3-5-7-20/h3-9,14-16,24,31H,10-13,17-18H2,1-2H3/t24-/m1/s1
InChIKeyAKVQANSFZIFMNQ-XMMPIXPASA-N
XLogP4.16
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
CID 57394568
(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
CID 57396840
(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
CID 67479140
(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
CID 57392554
4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid
CID 142760520
(2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 57392366
(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide
CID 57395033
(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
CID 57401538
N-methyl-5-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
CID 107435243
2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide
CID 15980879
cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 59323557
(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
CID 57398567

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide (CID 57395135) is (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)CCc3ccccc3)cn2)c(Cl)c1.
What is the InChIKey of (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide?
The InChIKey is AKVQANSFZIFMNQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30Cl2N4O4/c1-19-14-22(29)27(23(30)15-19)38-13-12-37-25-9-8-21(16-32-25)34-24(17-31-18-26(34)35)28(36)33(2)11-10-20-6-4-3-5-7-20/h3-9,14-16,24,31H,10-13,17-18H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide?
(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide has a molecular weight of 557.48 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 57395135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).