N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine

C24H28FN3O — CID 46955052

IUPACN-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
SMILESCCOc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cn1ccnc1
InChIInChI=1S/C24H28FN3O/c1-2-29-23-10-9-19(15-20(23)17-28-14-13-26-18-28)16-27-24(11-5-6-12-24)21-7-3-4-8-22(21)25/h3-4,7-10,13-15,18,27H,2,5-6,11-12,16-17H2,1H3
InChIKeyBQSZLSYXOLZXDQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.03
Rot. Bonds8

About N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine

N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine (PubChem CID 46955052) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
PubChem CID46955052
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC NameN-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
SMILESCCOc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cn1ccnc1
InChIInChI=1S/C24H28FN3O/c1-2-29-23-10-9-19(15-20(23)17-28-14-13-26-18-28)16-27-24(11-5-6-12-24)21-7-3-4-8-22(21)25/h3-4,7-10,13-15,18,27H,2,5-6,11-12,16-17H2,1H3
InChIKeyBQSZLSYXOLZXDQ-UHFFFAOYSA-N
XLogP5.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(2-methoxyphenyl)piperidin-4-ol
CID 46965802
3-[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170866372
N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
CID 46955154
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
1-(3-ethoxy-4-methoxyphenyl)-3-[[2-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 55793735
1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine
CID 20956367
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
N-[[3-fluoro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688455
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
CID 170880143
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?
The IUPAC name of N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine (CID 46955052) is N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine.
What is the SMILES notation for N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?
The canonical SMILES for N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine is CCOc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cn1ccnc1.
What is the InChIKey of N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?
The InChIKey is BQSZLSYXOLZXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-2-29-23-10-9-19(15-20(23)17-28-14-13-26-18-28)16-27-24(11-5-6-12-24)21-7-3-4-8-22(21)25/h3-4,7-10,13-15,18,27H,2,5-6,11-12,16-17H2,1H3.
What are the key properties of N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?
N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine has a molecular weight of 393.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine is sourced from PubChem (CID 46955052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).