(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine

C19H28N4 — CID 70775728

IUPAC(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine
SMILESCN(C)[C@H]1CCCCN(Cc2ccccc2Cn2cccn2)C1
InChIInChI=1S/C19H28N4/c1-21(2)19-10-5-6-12-22(16-19)14-17-8-3-4-9-18(17)15-23-13-7-11-20-23/h3-4,7-9,11,13,19H,5-6,10,12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyWZWDKJUJPCWSHZ-IBGZPJMESA-N
MW312.46 g/mol
LogP2.85
Rot. Bonds5

About (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine

(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine (PubChem CID 70775728) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine
PubChem CID70775728
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine
SMILESCN(C)[C@H]1CCCCN(Cc2ccccc2Cn2cccn2)C1
InChIInChI=1S/C19H28N4/c1-21(2)19-10-5-6-12-22(16-19)14-17-8-3-4-9-18(17)15-23-13-7-11-20-23/h3-4,7-9,11,13,19H,5-6,10,12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyWZWDKJUJPCWSHZ-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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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine?
The IUPAC name of (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine (CID 70775728) is (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine?
The canonical SMILES for (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine is CN(C)[C@H]1CCCCN(Cc2ccccc2Cn2cccn2)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine?
The InChIKey is WZWDKJUJPCWSHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N4/c1-21(2)19-10-5-6-12-22(16-19)14-17-8-3-4-9-18(17)15-23-13-7-11-20-23/h3-4,7-9,11,13,19H,5-6,10,12,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine?
(3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-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 (3S)-N,N-dimethyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-3-amine is sourced from PubChem (CID 70775728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).