1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

C25H33N3O3 — CID 55986549

IUPAC1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(OC(C)C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)ccc1C(C)C
InChIInChI=1S/C25H33N3O3/c1-16(2)22-11-10-21(13-17(22)3)31-18(4)25(30)27-20-8-5-7-19(14-20)15-28-12-6-9-23(28)24(26)29/h5,7-8,10-11,13-14,16,18,23H,6,9,12,15H2,1-4H3,(H2,26,29)(H,27,30)
InChIKeyXPKFRLJUDXLXTP-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.97
Rot. Bonds8

About 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55986549) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55986549
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(OC(C)C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)ccc1C(C)C
InChIInChI=1S/C25H33N3O3/c1-16(2)22-11-10-21(13-17(22)3)31-18(4)25(30)27-20-8-5-7-19(14-20)15-28-12-6-9-23(28)24(26)29/h5,7-8,10-11,13-14,16,18,23H,6,9,12,15H2,1-4H3,(H2,26,29)(H,27,30)
InChIKeyXPKFRLJUDXLXTP-UHFFFAOYSA-N
XLogP3.97
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[2-(4-phenylphenoxy)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 60520535
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560302
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
1-[[3-[(2-methoxyphenyl)methylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75385102
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
1-[[3-(pyrrolidine-2-carbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119856251

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 55986549) is 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(OC(C)C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)ccc1C(C)C.
What is the InChIKey of 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XPKFRLJUDXLXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16(2)22-11-10-21(13-17(22)3)31-18(4)25(30)27-20-8-5-7-19(14-20)15-28-12-6-9-23(28)24(26)29/h5,7-8,10-11,13-14,16,18,23H,6,9,12,15H2,1-4H3,(H2,26,29)(H,27,30).
What are the key properties of 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).