(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine

C18H38N4 — CID 124854500

IUPAC(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine
SMILESCC(C)N1CCN(CCCN2CCC[C@H](N(C)C)CC2)CC1
InChIInChI=1S/C18H38N4/c1-17(2)22-15-13-21(14-16-22)11-6-10-20-9-5-7-18(8-12-20)19(3)4/h17-18H,5-16H2,1-4H3/t18-/m0/s1
InChIKeyXLKIODAOAUQUEU-SFHVURJKSA-N
MW310.53 g/mol
LogP1.82
Rot. Bonds6

About (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine

(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine (PubChem CID 124854500) has the molecular formula C18H38N4 and a molecular weight of 310.53 g/mol. Its IUPAC name is (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine
PubChem CID124854500
Molecular FormulaC18H38N4
Molecular Weight310.53 g/mol
Exact Mass310.31
IUPAC Name(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine
SMILESCC(C)N1CCN(CCCN2CCC[C@H](N(C)C)CC2)CC1
InChIInChI=1S/C18H38N4/c1-17(2)22-15-13-21(14-16-22)11-6-10-20-9-5-7-18(8-12-20)19(3)4/h17-18H,5-16H2,1-4H3/t18-/m0/s1
InChIKeyXLKIODAOAUQUEU-SFHVURJKSA-N
XLogP1.82
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine 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-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazine
CID 170586361
1-[6-[2-(2-methylpropyl)pyrrolidin-1-yl]hexyl]-4-propan-2-ylpiperazine
CID 171748215
cis-(1S,3R)-N,N-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 66602973
1-[3-(tert-butylamino)propyl]-N,N-dimethylpiperidin-4-amine
CID 60851538
1-[3-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylpiperazine
CID 124625021
2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]cyclopentan-1-amine
CID 79568704
5-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64795994
1-(7-methyloctyl)-4-propan-2-ylpiperazine
CID 168753861
3-[4-(dimethylamino)piperidin-1-yl]propanenitrile
CID 43430781
1-(5-chloropentyl)-4-propan-2-ylpiperazine
CID 61288760
5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
1-[3-(2,3-dimethylazetidin-1-yl)propyl]-4-propan-2-ylpiperazine;hydrobromide
CID 122132331

Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine?
The IUPAC name of (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine (CID 124854500) is (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine.
What is the SMILES notation for (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine?
The canonical SMILES for (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine is CC(C)N1CCN(CCCN2CCC[C@H](N(C)C)CC2)CC1.
What is the InChIKey of (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine?
The InChIKey is XLKIODAOAUQUEU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H38N4/c1-17(2)22-15-13-21(14-16-22)11-6-10-20-9-5-7-18(8-12-20)19(3)4/h17-18H,5-16H2,1-4H3/t18-/m0/s1.
What are the key properties of (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine?
(4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine has a molecular weight of 310.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-dimethyl-1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]azepan-4-amine is sourced from PubChem (CID 124854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).