4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline

C19H27N3S — CID 3844654

IUPAC4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline
SMILESCc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCNCC1
InChIInChI=1S/C19H27N3S/c1-15-9-14-23-19(15)18(22-12-4-10-20-11-13-22)16-5-7-17(8-6-16)21(2)3/h5-9,14,18,20H,4,10-13H2,1-3H3
InChIKeyDKCSCJFNMDTAHR-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.51
Rot. Bonds4

About 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline

4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline (PubChem CID 3844654) has the molecular formula C19H27N3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline
PubChem CID3844654
Molecular FormulaC19H27N3S
Molecular Weight329.51 g/mol
Exact Mass329.19
IUPAC Name4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline
SMILESCc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCNCC1
InChIInChI=1S/C19H27N3S/c1-15-9-14-23-19(15)18(22-12-4-10-20-11-13-22)16-5-7-17(8-6-16)21(2)3/h5-9,14,18,20H,4,10-13H2,1-3H3
InChIKeyDKCSCJFNMDTAHR-UHFFFAOYSA-N
XLogP3.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylthiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3718190
1-[(4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]piperazine
CID 5002630
N,N-dimethyl-4-[piperazin-1-yl(thiophen-2-yl)methyl]aniline
CID 4988870
4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline
CID 3902289
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[(1S)-1-(3-methylthiophen-2-yl)propyl]piperazine;dihydrochloride
CID 171276189
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(1R)-2,2,2-trifluoro-1-(3-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171288817
1-[(S)-cyclopropyl-(3-methylthiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171276198
1-[(1S)-2,2,2-trifluoro-1-(3-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276192
N,N-dimethyl-4-(1-piperazin-1-yl-2-pyrrolidin-1-ylethyl)aniline
CID 83977914

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline (CID 3844654) is 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline is Cc1ccsc1C(c1ccc(N(C)C)cc1)N1CCCNCC1.
What is the InChIKey of 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline?
The InChIKey is DKCSCJFNMDTAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S/c1-15-9-14-23-19(15)18(22-12-4-10-20-11-13-22)16-5-7-17(8-6-16)21(2)3/h5-9,14,18,20H,4,10-13H2,1-3H3.
What are the key properties of 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline?
4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline has a molecular weight of 329.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3844654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).