N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide

C29H36N6O2 — CID 139332286

IUPACN-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide
SMILESCCCN(CCCNc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1)C(=O)N1CCCC1
InChIInChI=1S/C29H36N6O2/c1-2-17-34(29(37)35-18-3-4-19-35)20-5-14-32-25-9-6-23(7-10-25)28(36)33-27-21-24(8-11-26(27)30)22-12-15-31-16-13-22/h6-13,15-16,21,32H,2-5,14,17-20,30H2,1H3,(H,33,36)
InChIKeyYQJLYDVVIYKXKO-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.31
Rot. Bonds10

About N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide

N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide (PubChem CID 139332286) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide
PubChem CID139332286
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC NameN-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide
SMILESCCCN(CCCNc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1)C(=O)N1CCCC1
InChIInChI=1S/C29H36N6O2/c1-2-17-34(29(37)35-18-3-4-19-35)20-5-14-32-25-9-6-23(7-10-25)28(36)33-27-21-24(8-11-26(27)30)22-12-15-31-16-13-22/h6-13,15-16,21,32H,2-5,14,17-20,30H2,1H3,(H,33,36)
InChIKeyYQJLYDVVIYKXKO-UHFFFAOYSA-N
XLogP5.31
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide (CID 139332286) is N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide is CCCN(CCCNc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1)C(=O)N1CCCC1.
What is the InChIKey of N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide?
The InChIKey is YQJLYDVVIYKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-2-17-34(29(37)35-18-3-4-19-35)20-5-14-32-25-9-6-23(7-10-25)28(36)33-27-21-24(8-11-26(27)30)22-12-15-31-16-13-22/h6-13,15-16,21,32H,2-5,14,17-20,30H2,1H3,(H,33,36).
What are the key properties of N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide?
N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]anilino]propyl]-N-propylpyrrolidine-1-carboxamide is sourced from PubChem (CID 139332286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).