(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide

C22H28ClN3O2 — CID 2454183

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide
SMILESCCN1CCC[C@@H]1CN[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-3-26-13-7-10-18(26)15-24-21(16-8-5-4-6-9-16)22(27)25-17-11-12-20(28-2)19(23)14-17/h4-6,8-9,11-12,14,18,21,24H,3,7,10,13,15H2,1-2H3,(H,25,27)/t18-,21+/m1/s1
InChIKeyBGJMXTWCMLLLQP-NQIIRXRSSA-N
MW401.94 g/mol
LogP4.10
Rot. Bonds8

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide (PubChem CID 2454183) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide
PubChem CID2454183
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide
SMILESCCN1CCC[C@@H]1CN[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-3-26-13-7-10-18(26)15-24-21(16-8-5-4-6-9-16)22(27)25-17-11-12-20(28-2)19(23)14-17/h4-6,8-9,11-12,14,18,21,24H,3,7,10,13,15H2,1-2H3,(H,25,27)/t18-,21+/m1/s1
InChIKeyBGJMXTWCMLLLQP-NQIIRXRSSA-N
XLogP4.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide (CID 2454183) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide is CCN1CCC[C@@H]1CN[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The InChIKey is BGJMXTWCMLLLQP-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-3-26-13-7-10-18(26)15-24-21(16-8-5-4-6-9-16)22(27)25-17-11-12-20(28-2)19(23)14-17/h4-6,8-9,11-12,14,18,21,24H,3,7,10,13,15H2,1-2H3,(H,25,27)/t18-,21+/m1/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide has a molecular weight of 401.94 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide is sourced from PubChem (CID 2454183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).