2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine

C22H27N5O — CID 139253269

IUPAC2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine
SMILESCOc1cc(N)ccc1NCCN(Cc1ccccn1)Cc1cccc(C)n1
InChIInChI=1S/C22H27N5O/c1-17-6-5-8-20(26-17)16-27(15-19-7-3-4-11-24-19)13-12-25-21-10-9-18(23)14-22(21)28-2/h3-11,14,25H,12-13,15-16,23H2,1-2H3
InChIKeyJABYPTRNYLAYDD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.49
Rot. Bonds9

About 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine

2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine (PubChem CID 139253269) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine
PubChem CID139253269
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine
SMILESCOc1cc(N)ccc1NCCN(Cc1ccccn1)Cc1cccc(C)n1
InChIInChI=1S/C22H27N5O/c1-17-6-5-8-20(26-17)16-27(15-19-7-3-4-11-24-19)13-12-25-21-10-9-18(23)14-22(21)28-2/h3-11,14,25H,12-13,15-16,23H2,1-2H3
InChIKeyJABYPTRNYLAYDD-UHFFFAOYSA-N
XLogP3.49
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865599
N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
CID 56971026
N-cyano-N'-[3-[4-(2-(111C)methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
CID 168271101
N-isopropyl-N'-(2-methoxyphenyl)-N-(1-pyridin-2-ylethyl)thiourea
CID 4103199
3-methoxy-N-[[6-[(3-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 134138553
2-methoxy-N-[[6-[(2-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 134143337
Piperazine, 1-(o-methoxyphenyl)-4-(2-(4-pyridyl)ethyl)-
CID 199288
1-(3-Methoxyphenyl)-4-(3-pyridinylmethyl)piperazine
CID 781997
N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
CID 56971028
2-methoxy-N-[[6-[(2-methoxyanilino)methyl]-3-pyridinyl]methyl]aniline
CID 134148748
3-methoxy-N-[[6-[(3-methoxyanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155522746
4-[3-[(dimethylamino)methyl]pyrrol-1-yl]-2-(2-piperidin-1-ylethoxy)-N-(3-piperidin-1-ylpropyl)aniline
CID 145979423

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine?
The IUPAC name of 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine (CID 139253269) is 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine is COc1cc(N)ccc1NCCN(Cc1ccccn1)Cc1cccc(C)n1.
What is the InChIKey of 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine?
The InChIKey is JABYPTRNYLAYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17-6-5-8-20(26-17)16-27(15-19-7-3-4-11-24-19)13-12-25-21-10-9-18(23)14-22(21)28-2/h3-11,14,25H,12-13,15-16,23H2,1-2H3.
What are the key properties of 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine?
2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine has a molecular weight of 377.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine is sourced from PubChem (CID 139253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).