4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide

C17H23N5O2 — CID 120932952

IUPAC4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide
SMILESCn1cc(Nc2cccc(NC(=O)C3(CN)CCOCC3)c2)cn1
InChIInChI=1S/C17H23N5O2/c1-22-11-15(10-19-22)20-13-3-2-4-14(9-13)21-16(23)17(12-18)5-7-24-8-6-17/h2-4,9-11,20H,5-8,12,18H2,1H3,(H,21,23)
InChIKeyIEBDVEKKJQBZHJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.86
Rot. Bonds5

About 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide (PubChem CID 120932952) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide
PubChem CID120932952
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide
SMILESCn1cc(Nc2cccc(NC(=O)C3(CN)CCOCC3)c2)cn1
InChIInChI=1S/C17H23N5O2/c1-22-11-15(10-19-22)20-13-3-2-4-14(9-13)21-16(23)17(12-18)5-7-24-8-6-17/h2-4,9-11,20H,5-8,12,18H2,1H3,(H,21,23)
InChIKeyIEBDVEKKJQBZHJ-UHFFFAOYSA-N
XLogP1.86
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-2-(oxan-4-yl)acetamide
CID 120793438
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
CID 120925376
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
1-[3-[(1-methylpyrazol-4-yl)amino]phenyl]ethanone
CID 82536724
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 120925521
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
CID 120941565
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide (CID 120932952) is 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide is Cn1cc(Nc2cccc(NC(=O)C3(CN)CCOCC3)c2)cn1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide?
The InChIKey is IEBDVEKKJQBZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-22-11-15(10-19-22)20-13-3-2-4-14(9-13)21-16(23)17(12-18)5-7-24-8-6-17/h2-4,9-11,20H,5-8,12,18H2,1H3,(H,21,23).
What are the key properties of 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120932952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).