3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline

C20H22ClN3O — CID 24947705

IUPAC3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O/c1-15(2)24(12-17-11-22-14-23-17)18-8-9-20(19(21)10-18)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,22,23)
InChIKeyMMRQXCODLXKYEL-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.06
Rot. Bonds7

About 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline

3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline (PubChem CID 24947705) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline
PubChem CID24947705
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O/c1-15(2)24(12-17-11-22-14-23-17)18-8-9-20(19(21)10-18)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,22,23)
InChIKeyMMRQXCODLXKYEL-UHFFFAOYSA-N
XLogP5.06
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-methylphenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56851592
N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56851594
(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56953918
N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-phenylmethoxyaniline
CID 24947897
3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
CID 24948643
(2S)-2-amino-N-[4-(benzyloxy)phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 24901598
4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)-N-cyclohexylbenzenamine
CID 44407943
N-(3-(1H-imidazol-2-yl)phenyl)-4-(2-chlorophenoxy)piperidine-1-carboxamide
CID 44577692
N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methyl-5-(5-(pyrrolidin-1-yl)pent-1-ynyl)pyrimidin-4-amine
CID 53325050
2-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
CID 56851431
N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56851588
3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
CID 24947145

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline (CID 24947705) is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline?
The InChIKey is MMRQXCODLXKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-15(2)24(12-17-11-22-14-23-17)18-8-9-20(19(21)10-18)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,22,23).
What are the key properties of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline?
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline has a molecular weight of 355.87 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline is sourced from PubChem (CID 24947705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).