1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde

C23H38N2O3S — CID 174389312

IUPAC1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
SMILESCCN(CCCCN1CCCCCC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H38N2O3S/c1-4-24(15-8-9-17-25-16-7-5-6-10-22(25)19-26)20(2)18-21-11-13-23(14-12-21)29(3,27)28/h11-14,19-20,22H,4-10,15-18H2,1-3H3
InChIKeyQUMOIPDRYUUTBD-UHFFFAOYSA-N
MW422.64 g/mol
LogP3.57
Rot. Bonds11

About 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde

1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde (PubChem CID 174389312) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
PubChem CID174389312
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Name1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
SMILESCCN(CCCCN1CCCCCC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H38N2O3S/c1-4-24(15-8-9-17-25-16-7-5-6-10-22(25)19-26)20(2)18-21-11-13-23(14-12-21)29(3,27)28/h11-14,19-20,22H,4-10,15-18H2,1-3H3
InChIKeyQUMOIPDRYUUTBD-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
CID 174378805
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde
CID 174377610
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidine-2-carbaldehyde
CID 174389315
4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
CID 174404521
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
CID 69224792
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
CID 10113142
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
CID 69225330
1-hexylpiperidine-2-carbaldehyde
CID 62655866
1-heptylpiperidine-2-carbaldehyde
CID 62655864
1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one
CID 90916898
1-[4-[1-[3-(benzenesulfonyl)phenyl]propan-2-yl-ethylamino]butyl]azepan-2-one
CID 69223641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde?
The IUPAC name of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde (CID 174389312) is 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde.
What is the SMILES notation for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde?
The canonical SMILES for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde is CCN(CCCCN1CCCCCC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde?
The InChIKey is QUMOIPDRYUUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-4-24(15-8-9-17-25-16-7-5-6-10-22(25)19-26)20(2)18-21-11-13-23(14-12-21)29(3,27)28/h11-14,19-20,22H,4-10,15-18H2,1-3H3.
What are the key properties of 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde?
1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde has a molecular weight of 422.64 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174389312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).