N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline

C20H25N3O — CID 122179917

IUPACN-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1
InChIInChI=1S/C20H25N3O/c1-5-13-23(3)16(2)14-17-8-10-18(11-9-17)22-15-19-20(24-4)7-6-12-21-19/h1,6-12,16,22H,13-15H2,2-4H3/t16-/m1/s1
InChIKeyCNHQYKLFVBDEEN-MRXNPFEDSA-N
MW323.44 g/mol
LogP3.20
Rot. Bonds8

About N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline

N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline (PubChem CID 122179917) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline.

Molecular Properties

Compound NameN-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline
PubChem CID122179917
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline
SMILESC#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1
InChIInChI=1S/C20H25N3O/c1-5-13-23(3)16(2)14-17-8-10-18(11-9-17)22-15-19-20(24-4)7-6-12-21-19/h1,6-12,16,22H,13-15H2,2-4H3/t16-/m1/s1
InChIKeyCNHQYKLFVBDEEN-MRXNPFEDSA-N
XLogP3.20
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline?
The IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline (CID 122179917) is N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline.
What is the SMILES notation for N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline?
The canonical SMILES for N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline is C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1.
What is the InChIKey of N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline?
The InChIKey is CNHQYKLFVBDEEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O/c1-5-13-23(3)16(2)14-17-8-10-18(11-9-17)22-15-19-20(24-4)7-6-12-21-19/h1,6-12,16,22H,13-15H2,2-4H3/t16-/m1/s1.
What are the key properties of N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline?
N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline has a molecular weight of 323.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-pyridinyl)methyl]-4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]aniline is sourced from PubChem (CID 122179917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).