4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

C24H29ClN4 — CID 72544431

IUPAC4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCCN1CCC(Cn2cncc2CNc2ccc(Cl)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C24H29ClN4/c1-2-28-12-10-19(11-13-28)17-29-18-26-15-22(29)16-27-21-8-9-24(25)23(14-21)20-6-4-3-5-7-20/h3-9,14-15,18-19,27H,2,10-13,16-17H2,1H3
InChIKeyDOTOIUWVQGMFLK-UHFFFAOYSA-N
MW408.98 g/mol
LogP5.55
Rot. Bonds7

About 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72544431) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72544431
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC Name4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCCN1CCC(Cn2cncc2CNc2ccc(Cl)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C24H29ClN4/c1-2-28-12-10-19(11-13-28)17-29-18-26-15-22(29)16-27-21-8-9-24(25)23(14-21)20-6-4-3-5-7-20/h3-9,14-15,18-19,27H,2,10-13,16-17H2,1H3
InChIKeyDOTOIUWVQGMFLK-UHFFFAOYSA-N
XLogP5.55
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72544431) is 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is CCN1CCC(Cn2cncc2CNc2ccc(Cl)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is DOTOIUWVQGMFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4/c1-2-28-12-10-19(11-13-28)17-29-18-26-15-22(29)16-27-21-8-9-24(25)23(14-21)20-6-4-3-5-7-20/h3-9,14-15,18-19,27H,2,10-13,16-17H2,1H3.
What are the key properties of 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 408.98 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(1-ethylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72544431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).