N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine

C21H38N4O3S — CID 26399798

IUPACN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine
SMILESCCCCn1c(CN(C)CCCN2CCOCC2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C21H38N4O3S/c1-3-4-11-25-20(16-22-21(25)29(26,27)18-19-7-5-8-19)17-23(2)9-6-10-24-12-14-28-15-13-24/h16,19H,3-15,17-18H2,1-2H3
InChIKeyDBMPJHRJRLLOPU-UHFFFAOYSA-N
MW426.63 g/mol
LogP2.41
Rot. Bonds12

About N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine

N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine (PubChem CID 26399798) has the molecular formula C21H38N4O3S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine
PubChem CID26399798
Molecular FormulaC21H38N4O3S
Molecular Weight426.63 g/mol
Exact Mass426.27
IUPAC NameN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine
SMILESCCCCn1c(CN(C)CCCN2CCOCC2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C21H38N4O3S/c1-3-4-11-25-20(16-22-21(25)29(26,27)18-19-7-5-8-19)17-23(2)9-6-10-24-12-14-28-15-13-24/h16,19H,3-15,17-18H2,1-2H3
InChIKeyDBMPJHRJRLLOPU-UHFFFAOYSA-N
XLogP2.41
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 26399203
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 42517541
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine
CID 42594408
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
(1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)methanol
CID 45216013
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 45220977
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 28389274

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine (CID 26399798) is N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine is CCCCn1c(CN(C)CCCN2CCOCC2)cnc1S(=O)(=O)CC1CCC1.
What is the InChIKey of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine?
The InChIKey is DBMPJHRJRLLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3S/c1-3-4-11-25-20(16-22-21(25)29(26,27)18-19-7-5-8-19)17-23(2)9-6-10-24-12-14-28-15-13-24/h16,19H,3-15,17-18H2,1-2H3.
What are the key properties of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine?
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine has a molecular weight of 426.63 g/mol, XLogP of 2.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 26399798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).