N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline

C20H25ClN2O2 — CID 979661

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C20H25ClN2O2/c1-3-25-20-18(21)12-15(13-19(20)24-2)14-22-16-6-8-17(9-7-16)23-10-4-5-11-23/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeyRIFAGEDURJEQIZ-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.96
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 979661) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID979661
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C20H25ClN2O2/c1-3-25-20-18(21)12-15(13-19(20)24-2)14-22-16-6-8-17(9-7-16)23-10-4-5-11-23/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeyRIFAGEDURJEQIZ-UHFFFAOYSA-N
XLogP4.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 979661) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline is CCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is RIFAGEDURJEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-3-25-20-18(21)12-15(13-19(20)24-2)14-22-16-6-8-17(9-7-16)23-10-4-5-11-23/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3.
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 360.89 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 979661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).