N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide

C22H31N5O3 — CID 55886714

IUPACN-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(C)n(CCC(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)n1
InChIInChI=1S/C22H31N5O3/c1-17-14-18(2)27(25-17)9-7-21(28)23-16-19-4-3-5-20(15-19)24-22(29)6-8-26-10-12-30-13-11-26/h3-5,14-15H,6-13,16H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyCSBKEXFFNJQJDH-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.87
Rot. Bonds9

About N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 55886714) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID55886714
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(C)n(CCC(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)n1
InChIInChI=1S/C22H31N5O3/c1-17-14-18(2)27(25-17)9-7-21(28)23-16-19-4-3-5-20(15-19)24-22(29)6-8-26-10-12-30-13-11-26/h3-5,14-15H,6-13,16H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyCSBKEXFFNJQJDH-UHFFFAOYSA-N
XLogP1.87
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86902460
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]propanamide
CID 55887219
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 75499508
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576
1-amino-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119849215
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 60536121
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
1-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]indole-3-carboxamide
CID 55991087
N-[(3-hydroxyphenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483703
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 109430290

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide (CID 55886714) is N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide is Cc1cc(C)n(CCC(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)n1.
What is the InChIKey of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is CSBKEXFFNJQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-17-14-18(2)27(25-17)9-7-21(28)23-16-19-4-3-5-20(15-19)24-22(29)6-8-26-10-12-30-13-11-26/h3-5,14-15H,6-13,16H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 413.52 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 55886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).