(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C27H32Cl2N4O4 — CID 44529149

IUPAC(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H32Cl2N4O4/c28-22-7-4-19(16-23(22)29)5-9-26(34)30-12-2-1-3-13-33-14-10-20(11-15-33)31-27(35)32-21-6-8-24-25(17-21)37-18-36-24/h4-9,16-17,20H,1-3,10-15,18H2,(H,30,34)(H2,31,32,35)/b9-5+
InChIKeyIVTSPVALHUFRQE-WEVVVXLNSA-N
MW547.48 g/mol
LogP5.31
Rot. Bonds10

About (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529149) has the molecular formula C27H32Cl2N4O4 and a molecular weight of 547.48 g/mol. Its IUPAC name is (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529149
Molecular FormulaC27H32Cl2N4O4
Molecular Weight547.48 g/mol
Exact Mass546.18
IUPAC Name(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H32Cl2N4O4/c28-22-7-4-19(16-23(22)29)5-9-26(34)30-12-2-1-3-13-33-14-10-20(11-15-33)31-27(35)32-21-6-8-24-25(17-21)37-18-36-24/h4-9,16-17,20H,1-3,10-15,18H2,(H,30,34)(H2,31,32,35)/b9-5+
InChIKeyIVTSPVALHUFRQE-WEVVVXLNSA-N
XLogP5.31
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529149) is (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is IVTSPVALHUFRQE-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H32Cl2N4O4/c28-22-7-4-19(16-23(22)29)5-9-26(34)30-12-2-1-3-13-33-14-10-20(11-15-33)31-27(35)32-21-6-8-24-25(17-21)37-18-36-24/h4-9,16-17,20H,1-3,10-15,18H2,(H,30,34)(H2,31,32,35)/b9-5+.
What are the key properties of (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 547.48 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(1,3-benzodioxol-5-ylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).