6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane

C30H44N4O2 — CID 159299405

IUPAC6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane
SMILESC.CCCC(Nc1cncc(-c2ccc(OCCCCN(CC)CC)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C29H40N4O2.CH4/c1-5-13-25(23-14-9-8-10-15-23)31-29-22-30-21-26(32-29)24-16-17-27(28(20-24)34-4)35-19-12-11-18-33(6-2)7-3;/h8-10,14-17,20-22,25H,5-7,11-13,18-19H2,1-4H3,(H,31,32);1H4
InChIKeyLBDFXINWJNLJRA-UHFFFAOYSA-N
MW492.71 g/mol
LogP7.24
Rot. Bonds15

About 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane

6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane (PubChem CID 159299405) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane.

Molecular Properties

Compound Name6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane
PubChem CID159299405
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane
SMILESC.CCCC(Nc1cncc(-c2ccc(OCCCCN(CC)CC)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C29H40N4O2.CH4/c1-5-13-25(23-14-9-8-10-15-23)31-29-22-30-21-26(32-29)24-16-17-27(28(20-24)34-4)35-19-12-11-18-33(6-2)7-3;/h8-10,14-17,20-22,25H,5-7,11-13,18-19H2,1-4H3,(H,31,32);1H4
InChIKeyLBDFXINWJNLJRA-UHFFFAOYSA-N
XLogP7.24
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11352655
N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
CID 11167065
2-methoxy-4-[6-(1-phenylpropylamino)pyrazin-2-yl]phenol
CID 135428154
N-[2-(dimethylamino)ethyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
CID 11304630
N-(1-phenylbutyl)-6-[4-(piperidin-1-ylmethyl)phenyl]pyrazin-2-amine
CID 11395490
2-methoxy-4-[5-(1-phenylbutylamino)-3-pyridinyl]phenol
CID 11163875
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657
1-[4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]pentan-2-one
CID 58496576
2-[[6-(1-benzofuran-5-yl)pyrazin-2-yl]amino]-2-phenylethanol
CID 164615408
N-(5-aminopentyl)-2-methyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]benzamide
CID 11316795
5-(3,4-dimethoxy-5-methylphenyl)-6-methyl-N-(1-phenylbutyl)-1,2,4-triazin-3-amine
CID 130318448
1-ethyl-3-[2-methoxy-4-[6-[(4R)-4-phenylheptyl]pyrazin-2-yl]phenyl]urea
CID 143056501

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane?
The IUPAC name of 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane (CID 159299405) is 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane.
What is the SMILES notation for 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane?
The canonical SMILES for 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane is C.CCCC(Nc1cncc(-c2ccc(OCCCCN(CC)CC)c(OC)c2)n1)c1ccccc1.
What is the InChIKey of 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane?
The InChIKey is LBDFXINWJNLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2.CH4/c1-5-13-25(23-14-9-8-10-15-23)31-29-22-30-21-26(32-29)24-16-17-27(28(20-24)34-4)35-19-12-11-18-33(6-2)7-3;/h8-10,14-17,20-22,25H,5-7,11-13,18-19H2,1-4H3,(H,31,32);1H4.
What are the key properties of 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane?
6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane has a molecular weight of 492.71 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane is sourced from PubChem (CID 159299405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).