1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

C21H26N4O2 — CID 74233779

IUPAC1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCOc1ccc(CN(C)Cc2noc3c2CCCC3)cc1Cn1cccn1
InChIInChI=1S/C21H26N4O2/c1-24(15-19-18-6-3-4-7-21(18)27-23-19)13-16-8-9-20(26-2)17(12-16)14-25-11-5-10-22-25/h5,8-12H,3-4,6-7,13-15H2,1-2H3
InChIKeyMBESVCPYGAJNRV-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.44
Rot. Bonds7

About 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (PubChem CID 74233779) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
PubChem CID74233779
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCOc1ccc(CN(C)Cc2noc3c2CCCC3)cc1Cn1cccn1
InChIInChI=1S/C21H26N4O2/c1-24(15-19-18-6-3-4-7-21(18)27-23-19)13-16-8-9-20(26-2)17(12-16)14-25-11-5-10-22-25/h5,8-12H,3-4,6-7,13-15H2,1-2H3
InChIKeyMBESVCPYGAJNRV-UHFFFAOYSA-N
XLogP3.44
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine 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

(4R)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N,2,2-trimethyloxan-4-amine
CID 99929184
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]ethanol
CID 135092513
12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 46955388
[5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650492
1-(4-methoxyphenyl)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopentan-1-amine
CID 46965837
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 41358025
(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (CID 74233779) is 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is COc1ccc(CN(C)Cc2noc3c2CCCC3)cc1Cn1cccn1.
What is the InChIKey of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The InChIKey is MBESVCPYGAJNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-24(15-19-18-6-3-4-7-21(18)27-23-19)13-16-8-9-20(26-2)17(12-16)14-25-11-5-10-22-25/h5,8-12H,3-4,6-7,13-15H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine has a molecular weight of 366.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 74233779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).