N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide

C28H37N5O — CID 11167065

IUPACN-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
SMILESCCCC(Nc1cncc(-c2ccc(C(=O)NCCCN(CC)CC)cc2)n1)c1ccccc1
InChIInChI=1S/C28H37N5O/c1-4-11-25(22-12-8-7-9-13-22)31-27-21-29-20-26(32-27)23-14-16-24(17-15-23)28(34)30-18-10-19-33(5-2)6-3/h7-9,12-17,20-21,25H,4-6,10-11,18-19H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyDQPKRGKISAZMQD-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.56
Rot. Bonds13

About N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide

N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide (PubChem CID 11167065) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
PubChem CID11167065
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC NameN-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
SMILESCCCC(Nc1cncc(-c2ccc(C(=O)NCCCN(CC)CC)cc2)n1)c1ccccc1
InChIInChI=1S/C28H37N5O/c1-4-11-25(22-12-8-7-9-13-22)31-27-21-29-20-26(32-27)23-14-16-24(17-15-23)28(34)30-18-10-19-33(5-2)6-3/h7-9,12-17,20-21,25H,4-6,10-11,18-19H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyDQPKRGKISAZMQD-UHFFFAOYSA-N
XLogP5.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide
CID 11304630
1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11352655
6-[4-[4-(diethylamino)butoxy]-3-methoxyphenyl]-N-(1-phenylbutyl)pyrazin-2-amine;methane
CID 159299405
N-(5-aminopentyl)-2-methyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]benzamide
CID 11316795
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-[4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]pentan-2-one
CID 58496576
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[3-(diethylamino)propyl]-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50778604
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide (CID 11167065) is N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide is CCCC(Nc1cncc(-c2ccc(C(=O)NCCCN(CC)CC)cc2)n1)c1ccccc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide?
The InChIKey is DQPKRGKISAZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-4-11-25(22-12-8-7-9-13-22)31-27-21-29-20-26(32-27)23-14-16-24(17-15-23)28(34)30-18-10-19-33(5-2)6-3/h7-9,12-17,20-21,25H,4-6,10-11,18-19H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide?
N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide has a molecular weight of 459.64 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[6-(1-phenylbutylamino)pyrazin-2-yl]benzamide is sourced from PubChem (CID 11167065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).