(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide

C24H29ClN2O4 — CID 42326405

IUPAC(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCCN(C)C2)O3)c1
InChIInChI=1S/C24H29ClN2O4/c1-27-8-4-5-15(14-27)24(28)26-13-19-10-17-9-16(11-21(25)23(17)31-19)20-12-18(29-2)6-7-22(20)30-3/h6-7,9,11-12,15,19H,4-5,8,10,13-14H2,1-3H3,(H,26,28)/t15-,19-/m1/s1
InChIKeyHQYNQJIRQUUSMS-DNVCBOLYSA-N
MW444.96 g/mol
LogP3.79
Rot. Bonds6

About (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide

(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide (PubChem CID 42326405) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
PubChem CID42326405
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCCN(C)C2)O3)c1
InChIInChI=1S/C24H29ClN2O4/c1-27-8-4-5-15(14-27)24(28)26-13-19-10-17-9-16(11-21(25)23(17)31-19)20-12-18(29-2)6-7-22(20)30-3/h6-7,9,11-12,15,19H,4-5,8,10,13-14H2,1-3H3,(H,26,28)/t15-,19-/m1/s1
InChIKeyHQYNQJIRQUUSMS-DNVCBOLYSA-N
XLogP3.79
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 26348603
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 45210934
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 45209844
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45221099
methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 45210226
(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 45179550
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 45236483
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45173935
(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42371342
N-(2,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 110860603

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide (CID 42326405) is (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide is COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCCN(C)C2)O3)c1.
What is the InChIKey of (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is HQYNQJIRQUUSMS-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-27-8-4-5-15(14-27)24(28)26-13-19-10-17-9-16(11-21(25)23(17)31-19)20-12-18(29-2)6-7-22(20)30-3/h6-7,9,11-12,15,19H,4-5,8,10,13-14H2,1-3H3,(H,26,28)/t15-,19-/m1/s1.
What are the key properties of (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide?
(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 42326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).