N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide

C21H27N5O4 — CID 55819910

IUPACN-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1)C1CC1
InChIInChI=1S/C21H27N5O4/c27-18(15-6-7-15)22-16-4-3-5-17(14-16)23-21(30)26-12-10-25(11-13-26)20(29)19(28)24-8-1-2-9-24/h3-5,14-15H,1-2,6-13H2,(H,22,27)(H,23,30)
InChIKeyAXGPWBGTNKGSST-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.33
Rot. Bonds3

About N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide

N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide (PubChem CID 55819910) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
PubChem CID55819910
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1)C1CC1
InChIInChI=1S/C21H27N5O4/c27-18(15-6-7-15)22-16-4-3-5-17(14-16)23-21(30)26-12-10-25(11-13-26)20(29)19(28)24-8-1-2-9-24/h3-5,14-15H,1-2,6-13H2,(H,22,27)(H,23,30)
InChIKeyAXGPWBGTNKGSST-UHFFFAOYSA-N
XLogP1.33
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 55817230
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 55697273
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
N-[3-(cyclopropanecarbonylamino)phenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 91646674
N-[3-(cyclohexylamino)phenyl]cyclopropanecarboxamide
CID 28620674
3-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817615
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
4-fluoro-N-[3-[(4-fluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 171577056
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 31803292
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55649623
N-[3-(propan-2-ylamino)phenyl]cyclopropanecarboxamide
CID 28620650

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide (CID 55819910) is N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide is O=C(Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1)C1CC1.
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide?
The InChIKey is AXGPWBGTNKGSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c27-18(15-6-7-15)22-16-4-3-5-17(14-16)23-21(30)26-12-10-25(11-13-26)20(29)19(28)24-8-1-2-9-24/h3-5,14-15H,1-2,6-13H2,(H,22,27)(H,23,30).
What are the key properties of N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide?
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide is sourced from PubChem (CID 55819910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).