N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide

C25H28N4O — CID 44526802

IUPACN-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc(NCCCN3CCCC3)nc2)c1)c1ccccc1
InChIInChI=1S/C25H28N4O/c30-25(20-8-2-1-3-9-20)28-23-11-6-10-21(18-23)22-12-13-24(27-19-22)26-14-7-17-29-15-4-5-16-29/h1-3,6,8-13,18-19H,4-5,7,14-17H2,(H,26,27)(H,28,30)
InChIKeyOJKJDUJUAFWFCO-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.90
Rot. Bonds8

About N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide

N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide (PubChem CID 44526802) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
PubChem CID44526802
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc(NCCCN3CCCC3)nc2)c1)c1ccccc1
InChIInChI=1S/C25H28N4O/c30-25(20-8-2-1-3-9-20)28-23-11-6-10-21(18-23)22-12-13-24(27-19-22)26-14-7-17-29-15-4-5-16-29/h1-3,6,8-13,18-19H,4-5,7,14-17H2,(H,26,27)(H,28,30)
InChIKeyOJKJDUJUAFWFCO-UHFFFAOYSA-N
XLogP4.90
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide?
The IUPAC name of N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide (CID 44526802) is N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide is O=C(Nc1cccc(-c2ccc(NCCCN3CCCC3)nc2)c1)c1ccccc1.
What is the InChIKey of N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide?
The InChIKey is OJKJDUJUAFWFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c30-25(20-8-2-1-3-9-20)28-23-11-6-10-21(18-23)22-12-13-24(27-19-22)26-14-7-17-29-15-4-5-16-29/h1-3,6,8-13,18-19H,4-5,7,14-17H2,(H,26,27)(H,28,30).
What are the key properties of N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide?
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide has a molecular weight of 400.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 44526802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).