2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

C25H30N4O2 — CID 155556381

IUPAC2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCCN)c1
InChIInChI=1S/C25H30N4O2/c1-18(20-6-5-7-22(16-20)31-2)29-25(30)23-9-8-21(19-10-14-27-15-11-19)17-24(23)28-13-4-3-12-26/h5-11,14-18,28H,3-4,12-13,26H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyRHDFHWYPNJABRA-GOSISDBHSA-N
MW418.54 g/mol
LogP4.40
Rot. Bonds10

About 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (PubChem CID 155556381) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
PubChem CID155556381
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCCN)c1
InChIInChI=1S/C25H30N4O2/c1-18(20-6-5-7-22(16-20)31-2)29-25(30)23-9-8-21(19-10-14-27-15-11-19)17-24(23)28-13-4-3-12-26/h5-11,14-18,28H,3-4,12-13,26H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyRHDFHWYPNJABRA-GOSISDBHSA-N
XLogP4.40
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (CID 155556381) is 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCCN)c1.
What is the InChIKey of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The InChIKey is RHDFHWYPNJABRA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18(20-6-5-7-22(16-20)31-2)29-25(30)23-9-8-21(19-10-14-27-15-11-19)17-24(23)28-13-4-3-12-26/h5-11,14-18,28H,3-4,12-13,26H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide has a molecular weight of 418.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 155556381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).