3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine

C20H30N4O — CID 56898479

IUPAC3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine
SMILESCc1ccc(C)c(OCCCN(C)Cc2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C20H30N4O/c1-16-6-7-17(2)20(12-16)25-11-5-9-23(3)15-18-13-19-14-21-8-4-10-24(19)22-18/h6-7,12-13,21H,4-5,8-11,14-15H2,1-3H3
InChIKeyWGLMXPVMJUAIMD-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.89
Rot. Bonds7

About 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine

3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine (PubChem CID 56898479) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine
PubChem CID56898479
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine
SMILESCc1ccc(C)c(OCCCN(C)Cc2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C20H30N4O/c1-16-6-7-17(2)20(12-16)25-11-5-9-23(3)15-18-13-19-14-21-8-4-10-24(19)22-18/h6-7,12-13,21H,4-5,8-11,14-15H2,1-3H3
InChIKeyWGLMXPVMJUAIMD-UHFFFAOYSA-N
XLogP2.89
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)ethanamine
CID 56901570
2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915450
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165425677
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95876895
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 125441547
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine;dihydrochloride
CID 154892757
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
CID 56910304
(2R)-1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylpiperazine
CID 82713741

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine (CID 56898479) is 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine is Cc1ccc(C)c(OCCCN(C)Cc2cc3n(n2)CCCNC3)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine?
The InChIKey is WGLMXPVMJUAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-16-6-7-17(2)20(12-16)25-11-5-9-23(3)15-18-13-19-14-21-8-4-10-24(19)22-18/h6-7,12-13,21H,4-5,8-11,14-15H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine?
3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine has a molecular weight of 342.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 56898479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).