4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide

C21H29N5O4 — CID 24733789

IUPAC4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)N1CCOCC1
InChIInChI=1S/C21H29N5O4/c1-23-20(27)19-16-24(6-3-11-30-18-5-2-4-17(14-18)15-22)7-8-26(19)21(28)25-9-12-29-13-10-25/h2,4-5,14,19H,3,6-13,16H2,1H3,(H,23,27)
InChIKeyPPTOZAOKVMDXRC-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.51
Rot. Bonds6

About 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide

4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide (PubChem CID 24733789) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
PubChem CID24733789
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)N1CCOCC1
InChIInChI=1S/C21H29N5O4/c1-23-20(27)19-16-24(6-3-11-30-18-5-2-4-17(14-18)15-22)7-8-26(19)21(28)25-9-12-29-13-10-25/h2,4-5,14,19H,3,6-13,16H2,1H3,(H,23,27)
InChIKeyPPTOZAOKVMDXRC-UHFFFAOYSA-N
XLogP0.51
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide
CID 24733080
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-[(2R)-2-(morpholine-4-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 95176288
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[2-(4-fluorophenoxy)ethyl]-1-(3-methoxybenzoyl)-N-methylpiperazine-2-carboxamide
CID 24733035
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide (CID 24733789) is 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide is CNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)N1CCOCC1.
What is the InChIKey of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is PPTOZAOKVMDXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-23-20(27)19-16-24(6-3-11-30-18-5-2-4-17(14-18)15-22)7-8-26(19)21(28)25-9-12-29-13-10-25/h2,4-5,14,19H,3,6-13,16H2,1H3,(H,23,27).
What are the key properties of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 24733789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).