(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide

C30H37Cl2N3O2 — CID 44533705

IUPAC(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H37Cl2N3O2/c31-27-12-9-26(23-28(27)32)11-14-29(36)33-18-5-2-6-20-35-21-16-25(17-22-35)15-19-34-30(37)13-10-24-7-3-1-4-8-24/h1,3-4,7-14,23,25H,2,5-6,15-22H2,(H,33,36)(H,34,37)/b13-10+,14-11?
InChIKeyXWLZXMSZXWJONT-PEELMVAHSA-N
MW542.55 g/mol
LogP6.22
Rot. Bonds13

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

(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 44533705) has the molecular formula C30H37Cl2N3O2 and a molecular weight of 542.55 g/mol. Its IUPAC name is (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID44533705
Molecular FormulaC30H37Cl2N3O2
Molecular Weight542.55 g/mol
Exact Mass541.23
IUPAC Name(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H37Cl2N3O2/c31-27-12-9-26(23-28(27)32)11-14-29(36)33-18-5-2-6-20-35-21-16-25(17-22-35)15-19-34-30(37)13-10-24-7-3-1-4-8-24/h1,3-4,7-14,23,25H,2,5-6,15-22H2,(H,33,36)(H,34,37)/b13-10+,14-11?
InChIKeyXWLZXMSZXWJONT-PEELMVAHSA-N
XLogP6.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide (CID 44533705) is (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is XWLZXMSZXWJONT-PEELMVAHSA-N. The full InChI is InChI=1S/C30H37Cl2N3O2/c31-27-12-9-26(23-28(27)32)11-14-29(36)33-18-5-2-6-20-35-21-16-25(17-22-35)15-19-34-30(37)13-10-24-7-3-1-4-8-24/h1,3-4,7-14,23,25H,2,5-6,15-22H2,(H,33,36)(H,34,37)/b13-10+,14-11?.
What are the key properties of (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 542.55 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44533705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).