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

C30H40Cl2N4O2 — CID 44533648

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C30H40Cl2N4O2/c1-22(2)25-10-12-26(13-11-25)35-30(38)34-20-24-7-6-18-36(21-24)17-5-3-4-16-33-29(37)15-9-23-8-14-27(31)28(32)19-23/h8-15,19,22,24H,3-7,16-18,20-21H2,1-2H3,(H,33,37)(H2,34,35,38)/b15-9+
InChIKeyJIGUGHQILNEKMB-OQLLNIDSSA-N
MW559.58 g/mol
LogP6.95
Rot. Bonds12

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533648) has the molecular formula C30H40Cl2N4O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533648
Molecular FormulaC30H40Cl2N4O2
Molecular Weight559.58 g/mol
Exact Mass558.25
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C30H40Cl2N4O2/c1-22(2)25-10-12-26(13-11-25)35-30(38)34-20-24-7-6-18-36(21-24)17-5-3-4-16-33-29(37)15-9-23-8-14-27(31)28(32)19-23/h8-15,19,22,24H,3-7,16-18,20-21H2,1-2H3,(H,33,37)(H2,34,35,38)/b15-9+
InChIKeyJIGUGHQILNEKMB-OQLLNIDSSA-N
XLogP6.95
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.95
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)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533648) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is CC(C)c1ccc(NC(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is JIGUGHQILNEKMB-OQLLNIDSSA-N. The full InChI is InChI=1S/C30H40Cl2N4O2/c1-22(2)25-10-12-26(13-11-25)35-30(38)34-20-24-7-6-18-36(21-24)17-5-3-4-16-33-29(37)15-9-23-8-14-27(31)28(32)19-23/h8-15,19,22,24H,3-7,16-18,20-21H2,1-2H3,(H,33,37)(H2,34,35,38)/b15-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 559.58 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).