(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine

C24H32N4 — CID 9466865

IUPAC(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
SMILESCc1cc(CN[C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1C1CCCCC1
InChIInChI=1S/C24H32N4/c1-18-15-22(20(3)28(18)24-7-5-4-6-8-24)16-26-19(2)21-9-11-23(12-10-21)27-14-13-25-17-27/h9-15,17,19,24,26H,4-8,16H2,1-3H3/t19-/m0/s1
InChIKeySMBLFBYKWGGEQK-IBGZPJMESA-N
MW376.55 g/mol
LogP5.65
Rot. Bonds6

About (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine

(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine (PubChem CID 9466865) has the molecular formula C24H32N4 and a molecular weight of 376.55 g/mol. Its IUPAC name is (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
PubChem CID9466865
Molecular FormulaC24H32N4
Molecular Weight376.55 g/mol
Exact Mass376.26
IUPAC Name(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
SMILESCc1cc(CN[C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1C1CCCCC1
InChIInChI=1S/C24H32N4/c1-18-15-22(20(3)28(18)24-7-5-4-6-8-24)16-26-19(2)21-9-11-23(12-10-21)27-14-13-25-17-27/h9-15,17,19,24,26H,4-8,16H2,1-3H3/t19-/m0/s1
InChIKeySMBLFBYKWGGEQK-IBGZPJMESA-N
XLogP5.65
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-imidazol-1-ylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55378386
2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
CID 95300346
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 32660252
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 75428099
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
(1R)-1-(4-imidazol-1-ylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 9113138
1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584180
N-[(5-bromothiophen-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 47030408
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
(1R)-1-(4-imidazol-1-ylphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]ethanamine
CID 95973395

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine (CID 9466865) is (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine is Cc1cc(CN[C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1C1CCCCC1.
What is the InChIKey of (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine?
The InChIKey is SMBLFBYKWGGEQK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4/c1-18-15-22(20(3)28(18)24-7-5-4-6-8-24)16-26-19(2)21-9-11-23(12-10-21)27-14-13-25-17-27/h9-15,17,19,24,26H,4-8,16H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine?
(1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine has a molecular weight of 376.55 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine is sourced from PubChem (CID 9466865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).