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

C26H31Cl3N4O2 — CID 44529141

IUPAC(E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C26H31Cl3N4O2/c27-21-10-8-19(18-23(21)29)9-11-25(34)30-14-4-1-5-15-33-16-12-20(13-17-33)31-26(35)32-24-7-3-2-6-22(24)28/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeySIMPAUSRUFGCQJ-PKNBQFBNSA-N
MW537.92 g/mol
LogP6.23
Rot. Bonds10

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

(E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529141) has the molecular formula C26H31Cl3N4O2 and a molecular weight of 537.92 g/mol. Its IUPAC name is (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529141
Molecular FormulaC26H31Cl3N4O2
Molecular Weight537.92 g/mol
Exact Mass536.15
IUPAC Name(E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C26H31Cl3N4O2/c27-21-10-8-19(18-23(21)29)9-11-25(34)30-14-4-1-5-15-33-16-12-20(13-17-33)31-26(35)32-24-7-3-2-6-22(24)28/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeySIMPAUSRUFGCQJ-PKNBQFBNSA-N
XLogP6.23
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 56.23
H-Bond Donors ≤ 53
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-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529141) is (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is SIMPAUSRUFGCQJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H31Cl3N4O2/c27-21-10-8-19(18-23(21)29)9-11-25(34)30-14-4-1-5-15-33-16-12-20(13-17-33)31-26(35)32-24-7-3-2-6-22(24)28/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,30,34)(H2,31,32,35)/b11-9+.
What are the key properties of (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 537.92 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(2-chlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).