(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C29H38ClN3 — CID 58818011

IUPAC(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCCCn1c(-c2c(CC)cccc2CC)nc(Cl)c1CN(C)[C@H]1CCCc2ccccc21
InChIInChI=1S/C29H38ClN3/c1-5-8-19-33-26(20-32(4)25-18-12-16-23-13-9-10-17-24(23)25)28(30)31-29(33)27-21(6-2)14-11-15-22(27)7-3/h9-11,13-15,17,25H,5-8,12,16,18-20H2,1-4H3/t25-/m0/s1
InChIKeyUFHMHCRIWFYPRP-VWLOTQADSA-N
MW464.10 g/mol
LogP7.64
Rot. Bonds9

About (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 58818011) has the molecular formula C29H38ClN3 and a molecular weight of 464.10 g/mol. Its IUPAC name is (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID58818011
Molecular FormulaC29H38ClN3
Molecular Weight464.10 g/mol
Exact Mass463.28
IUPAC Name(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCCCn1c(-c2c(CC)cccc2CC)nc(Cl)c1CN(C)[C@H]1CCCc2ccccc21
InChIInChI=1S/C29H38ClN3/c1-5-8-19-33-26(20-32(4)25-18-12-16-23-13-9-10-17-24(23)25)28(30)31-29(33)27-21(6-2)14-11-15-22(27)7-3/h9-11,13-15,17,25H,5-8,12,16,18-20H2,1-4H3/t25-/m0/s1
InChIKeyUFHMHCRIWFYPRP-VWLOTQADSA-N
XLogP7.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 58818011) is (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CCCCn1c(-c2c(CC)cccc2CC)nc(Cl)c1CN(C)[C@H]1CCCc2ccccc21.
What is the InChIKey of (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is UFHMHCRIWFYPRP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38ClN3/c1-5-8-19-33-26(20-32(4)25-18-12-16-23-13-9-10-17-24(23)25)28(30)31-29(33)27-21(6-2)14-11-15-22(27)7-3/h9-11,13-15,17,25H,5-8,12,16,18-20H2,1-4H3/t25-/m0/s1.
What are the key properties of (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 464.10 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 58818011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).