2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

C23H28N4O5 — CID 176980922

IUPAC2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1.O=CNCC(=O)O
InChIInChI=1S/C20H23N3O2.C3H5NO3/c1-15-6-2-3-7-18(15)22-20(25)21-17-10-8-16(9-11-17)14-19(24)23-12-4-5-13-23;5-2-4-1-3(6)7/h2-3,6-11H,4-5,12-14H2,1H3,(H2,21,22,25);2H,1H2,(H,4,5)(H,6,7)
InChIKeyHIOMITXOMNYEKW-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.62
Rot. Bonds7

About 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea (PubChem CID 176980922) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea.

Molecular Properties

Compound Name2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
PubChem CID176980922
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1.O=CNCC(=O)O
InChIInChI=1S/C20H23N3O2.C3H5NO3/c1-15-6-2-3-7-18(15)22-20(25)21-17-10-8-16(9-11-17)14-19(24)23-12-4-5-13-23;5-2-4-1-3(6)7/h2-3,6-11H,4-5,12-14H2,1H3,(H2,21,22,25);2H,1H2,(H,4,5)(H,6,7)
InChIKeyHIOMITXOMNYEKW-UHFFFAOYSA-N
XLogP2.62
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
CID 176713402
methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 143818662
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
1-(2-methylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076552
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
CID 20737923
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
CID 176980965

Frequently Asked Questions

What is the IUPAC name of 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea?
The IUPAC name of 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea (CID 176980922) is 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea.
What is the SMILES notation for 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea?
The canonical SMILES for 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1.O=CNCC(=O)O.
What is the InChIKey of 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea?
The InChIKey is HIOMITXOMNYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C3H5NO3/c1-15-6-2-3-7-18(15)22-20(25)21-17-10-8-16(9-11-17)14-19(24)23-12-4-5-13-23;5-2-4-1-3(6)7/h2-3,6-11H,4-5,12-14H2,1H3,(H2,21,22,25);2H,1H2,(H,4,5)(H,6,7).
What are the key properties of 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea?
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea has a molecular weight of 440.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea is sourced from PubChem (CID 176980922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).