N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C26H35N3O3 — CID 112789946

IUPACN-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C(CNC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)N2CCCC2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)24(28-25(30)21-9-7-8-19(3)16-21)26(31)27-17-23(29-14-5-6-15-29)20-10-12-22(32-4)13-11-20/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKPTFMHNQRQIYHS-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.71
Rot. Bonds9

About N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 112789946) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID112789946
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC NameN-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C(CNC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)N2CCCC2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)24(28-25(30)21-9-7-8-19(3)16-21)26(31)27-17-23(29-14-5-6-15-29)20-10-12-22(32-4)13-11-20/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKPTFMHNQRQIYHS-UHFFFAOYSA-N
XLogP3.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43006594
4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25478879
3-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43842823
N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487454
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 112505140
3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55648199
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
N-[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]-3-methylbenzamide
CID 35579010

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 112789946) is N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is COc1ccc(C(CNC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)N2CCCC2)cc1.
What is the InChIKey of N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is KPTFMHNQRQIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)24(28-25(30)21-9-7-8-19(3)16-21)26(31)27-17-23(29-14-5-6-15-29)20-10-12-22(32-4)13-11-20/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 437.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 112789946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).