N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine

C32H51N5O2 — CID 143876218

IUPACN-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine
SMILESC=C/C(=C\C)c1ccc(C)c(NCC(=O)N(C)N2Cc3ccccc3C2)c1.CC.CCCNC(C)C.NC=O
InChIInChI=1S/C23H27N3O.C6H15N.C2H6.CH3NO/c1-5-18(6-2)19-12-11-17(3)22(13-19)24-14-23(27)25(4)26-15-20-9-7-8-10-21(20)16-26;1-4-5-7-6(2)3;1-2;2-1-3/h5-13,24H,1,14-16H2,2-4H3;6-7H,4-5H2,1-3H3;1-2H3;1H,(H2,2,3)/b18-6+;;;
InChIKeyBCPOHFZOZDLOIB-GSWLDAGNSA-N
MW537.79 g/mol
LogP5.91
Rot. Bonds9

About N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine

N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine (PubChem CID 143876218) has the molecular formula C32H51N5O2 and a molecular weight of 537.79 g/mol. Its IUPAC name is N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine
PubChem CID143876218
Molecular FormulaC32H51N5O2
Molecular Weight537.79 g/mol
Exact Mass537.40
IUPAC NameN-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine
SMILESC=C/C(=C\C)c1ccc(C)c(NCC(=O)N(C)N2Cc3ccccc3C2)c1.CC.CCCNC(C)C.NC=O
InChIInChI=1S/C23H27N3O.C6H15N.C2H6.CH3NO/c1-5-18(6-2)19-12-11-17(3)22(13-19)24-14-23(27)25(4)26-15-20-9-7-8-10-21(20)16-26;1-4-5-7-6(2)3;1-2;2-1-3/h5-13,24H,1,14-16H2,2-4H3;6-7H,4-5H2,1-3H3;1-2H3;1H,(H2,2,3)/b18-6+;;;
InChIKeyBCPOHFZOZDLOIB-GSWLDAGNSA-N
XLogP5.91
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine?
The IUPAC name of N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine (CID 143876218) is N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine is C=C/C(=C\C)c1ccc(C)c(NCC(=O)N(C)N2Cc3ccccc3C2)c1.CC.CCCNC(C)C.NC=O.
What is the InChIKey of N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine?
The InChIKey is BCPOHFZOZDLOIB-GSWLDAGNSA-N. The full InChI is InChI=1S/C23H27N3O.C6H15N.C2H6.CH3NO/c1-5-18(6-2)19-12-11-17(3)22(13-19)24-14-23(27)25(4)26-15-20-9-7-8-10-21(20)16-26;1-4-5-7-6(2)3;1-2;2-1-3/h5-13,24H,1,14-16H2,2-4H3;6-7H,4-5H2,1-3H3;1-2H3;1H,(H2,2,3)/b18-6+;;;.
What are the key properties of N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine?
N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine has a molecular weight of 537.79 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroisoindol-2-yl)-N-methyl-2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]anilino]acetamide;ethane;formamide;N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 143876218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).