4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide

C29H33N5O5 — CID 162659256

IUPAC4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)Nc1cc(CO)cc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)CCCN(C)C)c3)cc2)c1
InChIInChI=1S/C29H33N5O5/c1-19(36)30-25-14-20(18-35)15-26(17-25)33-29(39)22-11-9-21(10-12-22)28(38)32-24-7-4-6-23(16-24)31-27(37)8-5-13-34(2)3/h4,6-7,9-12,14-17,35H,5,8,13,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)
InChIKeyRFONMNAQIJCMAU-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.92
Rot. Bonds11

About 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide

4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 162659256) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide
PubChem CID162659256
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)Nc1cc(CO)cc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)CCCN(C)C)c3)cc2)c1
InChIInChI=1S/C29H33N5O5/c1-19(36)30-25-14-20(18-35)15-26(17-25)33-29(39)22-11-9-21(10-12-22)28(38)32-24-7-4-6-23(16-24)31-27(37)8-5-13-34(2)3/h4,6-7,9-12,14-17,35H,5,8,13,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)
InChIKeyRFONMNAQIJCMAU-UHFFFAOYSA-N
XLogP3.92
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

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CID 17232408
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N-(3-acetamidophenyl)-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
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N-[3-(hydroxymethyl)phenyl]-4-methoxybutanamide
CID 78986765
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N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-(3-acetamidophenyl)-3-(N-methylanilino)propanamide
CID 109034676
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702627
4-acetamido-N-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]benzamide
CID 67712801
4-N,4-N-diethyl-1-N-[3-(hydroxymethyl)phenyl]benzene-1,4-dicarboxamide
CID 111104838

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide (CID 162659256) is 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide is CC(=O)Nc1cc(CO)cc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)CCCN(C)C)c3)cc2)c1.
What is the InChIKey of 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is RFONMNAQIJCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-19(36)30-25-14-20(18-35)15-26(17-25)33-29(39)22-11-9-21(10-12-22)28(38)32-24-7-4-6-23(16-24)31-27(37)8-5-13-34(2)3/h4,6-7,9-12,14-17,35H,5,8,13,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39).
What are the key properties of 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide?
4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 531.61 g/mol, XLogP of 3.92, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-acetamido-5-(hydroxymethyl)phenyl]-1-N-[3-[4-(dimethylamino)butanoylamino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 162659256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).