3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C29H31ClN6O2 — CID 90723349

IUPAC3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESN#CN(/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)cc1)C(CC(=O)NCCN1CCCC1)c1ccccc1
InChIInChI=1S/C29H31ClN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(32)36(21-31)27(22-6-2-1-3-7-22)20-28(37)33-16-19-35-17-4-5-18-35/h1-3,6-15,27H,4-5,16-20H2,(H2,32,34)(H,33,37)
InChIKeyUVYBGWCLKROJPA-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.20
Rot. Bonds10

About 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 90723349) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID90723349
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESN#CN(/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)cc1)C(CC(=O)NCCN1CCCC1)c1ccccc1
InChIInChI=1S/C29H31ClN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(32)36(21-31)27(22-6-2-1-3-7-22)20-28(37)33-16-19-35-17-4-5-18-35/h1-3,6-15,27H,4-5,16-20H2,(H2,32,34)(H,33,37)
InChIKeyUVYBGWCLKROJPA-UHFFFAOYSA-N
XLogP5.20
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 90723349) is 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is N#CN(/C(N)=N/c1ccc(Oc2ccc(Cl)cc2)cc1)C(CC(=O)NCCN1CCCC1)c1ccccc1.
What is the InChIKey of 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is UVYBGWCLKROJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)34-29(32)36(21-31)27(22-6-2-1-3-7-22)20-28(37)33-16-19-35-17-4-5-18-35/h1-3,6-15,27H,4-5,16-20H2,(H2,32,34)(H,33,37).
What are the key properties of 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 531.06 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[4-(4-chlorophenoxy)phenyl]carbamimidoyl]-cyanoamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 90723349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).