(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine

C19H28N4 — CID 95729068

IUPAC(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine
SMILESCN(C)[C@H]1CCCN(Cc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C19H28N4/c1-21(2)19-8-4-11-22(13-9-19)15-17-6-3-7-18(14-17)16-23-12-5-10-20-23/h3,5-7,10,12,14,19H,4,8-9,11,13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyVJJZEAFTQJQKSN-IBGZPJMESA-N
MW312.46 g/mol
LogP2.85
Rot. Bonds5

About (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine

(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine (PubChem CID 95729068) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine
PubChem CID95729068
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine
SMILESCN(C)[C@H]1CCCN(Cc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C19H28N4/c1-21(2)19-8-4-11-22(13-9-19)15-17-6-3-7-18(14-17)16-23-12-5-10-20-23/h3,5-7,10,12,14,19H,4,8-9,11,13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyVJJZEAFTQJQKSN-IBGZPJMESA-N
XLogP2.85
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
4-piperidin-4-yl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 146039698
1-[[3-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole
CID 99937518
N-methyl-1,1-dioxo-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]thian-4-amine
CID 131918626
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
3-[[(3S)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]oxymethyl]pyridine
CID 95722499
(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99946945
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
1-[(3-fluorophenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495312
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 56916128
(4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 95729180

Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine?
The IUPAC name of (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine (CID 95729068) is (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine.
What is the SMILES notation for (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine?
The canonical SMILES for (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine is CN(C)[C@H]1CCCN(Cc2cccc(Cn3cccn3)c2)CC1.
What is the InChIKey of (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine?
The InChIKey is VJJZEAFTQJQKSN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N4/c1-21(2)19-8-4-11-22(13-9-19)15-17-6-3-7-18(14-17)16-23-12-5-10-20-23/h3,5-7,10,12,14,19H,4,8-9,11,13,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine?
(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine has a molecular weight of 312.46 g/mol, XLogP of 2.85, 5 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-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine is sourced from PubChem (CID 95729068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).