1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide

C31H48N4O4 — CID 19930259

IUPAC1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide
SMILESCOc1cc(C(=O)NCCCN(C)C)cc(C(=O)NCCCN(C)C)c1OCCCCCCc1ccccc1
InChIInChI=1S/C31H48N4O4/c1-34(2)20-13-18-32-30(36)26-23-27(31(37)33-19-14-21-35(3)4)29(28(24-26)38-5)39-22-12-7-6-9-15-25-16-10-8-11-17-25/h8,10-11,16-17,23-24H,6-7,9,12-15,18-22H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyAFDABYPQANBNPX-UHFFFAOYSA-N
MW540.75 g/mol
LogP4.24
Rot. Bonds19

About 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide

1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide (PubChem CID 19930259) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide
PubChem CID19930259
Molecular FormulaC31H48N4O4
Molecular Weight540.75 g/mol
Exact Mass540.37
IUPAC Name1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide
SMILESCOc1cc(C(=O)NCCCN(C)C)cc(C(=O)NCCCN(C)C)c1OCCCCCCc1ccccc1
InChIInChI=1S/C31H48N4O4/c1-34(2)20-13-18-32-30(36)26-23-27(31(37)33-19-14-21-35(3)4)29(28(24-26)38-5)39-22-12-7-6-9-15-25-16-10-8-11-17-25/h8,10-11,16-17,23-24H,6-7,9,12-15,18-22H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyAFDABYPQANBNPX-UHFFFAOYSA-N
XLogP4.24
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-[3-(dimethylamino)propyl]-3,4,5-tris(phenylmethoxy)benzamide
CID 3289624
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874
5-N-[3-(dimethylamino)propyl]-3-N-(3-phenylpropyl)pyridine-3,5-dicarboxamide
CID 109104300
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
N-[3-(dimethylamino)propyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109154394
N-[3-[benzyl(methyl)amino]propyl]-2-methoxybenzamide
CID 18118649
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide (CID 19930259) is 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide is COc1cc(C(=O)NCCCN(C)C)cc(C(=O)NCCCN(C)C)c1OCCCCCCc1ccccc1.
What is the InChIKey of 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide?
The InChIKey is AFDABYPQANBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4/c1-34(2)20-13-18-32-30(36)26-23-27(31(37)33-19-14-21-35(3)4)29(28(24-26)38-5)39-22-12-7-6-9-15-25-16-10-8-11-17-25/h8,10-11,16-17,23-24H,6-7,9,12-15,18-22H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide has a molecular weight of 540.75 g/mol, XLogP of 4.24, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide is sourced from PubChem (CID 19930259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).