4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

C27H29ClN2O2 — CID 10433825

IUPAC4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31)
InChIKeyXNXMRTHXJJWSOI-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.58
Rot. Bonds8

About 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (PubChem CID 10433825) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
PubChem CID10433825
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31)
InChIKeyXNXMRTHXJJWSOI-UHFFFAOYSA-N
XLogP5.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (CID 10433825) is 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is COc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The InChIKey is XNXMRTHXJJWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31).
What are the key properties of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide has a molecular weight of 448.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 10433825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).