4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide

C22H24N6O7 — CID 87350237

IUPAC4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide
SMILESNC(=O)c1c(C(N)=O)c(C(N)=O)c(C(=O)NCc2ccc(CCCO)cc2)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C22H24N6O7/c23-17(30)11-12(18(24)31)14(20(26)33)16(15(21(27)34)13(11)19(25)32)22(35)28-8-10-5-3-9(4-6-10)2-1-7-29/h3-6,29H,1-2,7-8H2,(H2,23,30)(H2,24,31)(H2,25,32)(H2,26,33)(H2,27,34)(H,28,35)
InChIKeyVVMQSSIIXJVUII-UHFFFAOYSA-N
MW484.47 g/mol
LogP-1.96
Rot. Bonds11

About 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide

4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide (PubChem CID 87350237) has the molecular formula C22H24N6O7 and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide.

Molecular Properties

Compound Name4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide
PubChem CID87350237
Molecular FormulaC22H24N6O7
Molecular Weight484.47 g/mol
Exact Mass484.17
IUPAC Name4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide
SMILESNC(=O)c1c(C(N)=O)c(C(N)=O)c(C(=O)NCc2ccc(CCCO)cc2)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C22H24N6O7/c23-17(30)11-12(18(24)31)14(20(26)33)16(15(21(27)34)13(11)19(25)32)22(35)28-8-10-5-3-9(4-6-10)2-1-7-29/h3-6,29H,1-2,7-8H2,(H2,23,30)(H2,24,31)(H2,25,32)(H2,26,33)(H2,27,34)(H,28,35)
InChIKeyVVMQSSIIXJVUII-UHFFFAOYSA-N
XLogP-1.96
TPSA264.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 5-1.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide?
The IUPAC name of 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide (CID 87350237) is 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide.
What is the SMILES notation for 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide?
The canonical SMILES for 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide is NC(=O)c1c(C(N)=O)c(C(N)=O)c(C(=O)NCc2ccc(CCCO)cc2)c(C(N)=O)c1C(N)=O.
What is the InChIKey of 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide?
The InChIKey is VVMQSSIIXJVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O7/c23-17(30)11-12(18(24)31)14(20(26)33)16(15(21(27)34)13(11)19(25)32)22(35)28-8-10-5-3-9(4-6-10)2-1-7-29/h3-6,29H,1-2,7-8H2,(H2,23,30)(H2,24,31)(H2,25,32)(H2,26,33)(H2,27,34)(H,28,35).
What are the key properties of 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide?
4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide has a molecular weight of 484.47 g/mol, XLogP of -1.96, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-hydroxypropyl)phenyl]methyl]benzene-1,2,3,4,5,6-hexacarboxamide is sourced from PubChem (CID 87350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).