N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine

C20H30N4O — CID 19762580

IUPACN'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(CN(CCN(C)CCCCN)c2ccccn2)cc1
InChIInChI=1S/C20H30N4O/c1-23(14-6-4-12-21)15-16-24(20-7-3-5-13-22-20)17-18-8-10-19(25-2)11-9-18/h3,5,7-11,13H,4,6,12,14-17,21H2,1-2H3
InChIKeyCCLXLBBRGDWTKH-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.77
Rot. Bonds11

About N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine

N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine (PubChem CID 19762580) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine
PubChem CID19762580
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(CN(CCN(C)CCCCN)c2ccccn2)cc1
InChIInChI=1S/C20H30N4O/c1-23(14-6-4-12-21)15-16-24(20-7-3-5-13-22-20)17-18-8-10-19(25-2)11-9-18/h3,5,7-11,13H,4,6,12,14-17,21H2,1-2H3
InChIKeyCCLXLBBRGDWTKH-UHFFFAOYSA-N
XLogP2.77
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrilamine
CID 4992
Pyrilamine Maleate
CID 5284451
Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
Pyrilamine hydrochloride
CID 80139
N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
CID 3455584
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232
2-Pyridinamine, 4-(4-methoxyphenyl)-
CID 82397500
1-[3-(5-Methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)-propyl]-4-pyridin-2-yl-piperazine
CID 10248163

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine (CID 19762580) is N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine is COc1ccc(CN(CCN(C)CCCCN)c2ccccn2)cc1.
What is the InChIKey of N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine?
The InChIKey is CCLXLBBRGDWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-23(14-6-4-12-21)15-16-24(20-7-3-5-13-22-20)17-18-8-10-19(25-2)11-9-18/h3,5,7-11,13H,4,6,12,14-17,21H2,1-2H3.
What are the key properties of N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine?
N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine has a molecular weight of 342.49 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 19762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).