N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide

C31H46ClN3O — CID 123332162

IUPACN-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide
SMILESCC/N=C1\CCCC=C1C1C=CCC(C(=O)N[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C1
InChIInChI=1S/C31H46ClN3O/c1-4-33-29-11-6-5-10-28(29)25-8-7-9-26(20-25)31(36)34-30(22(2)3)21-35-18-16-24(17-19-35)23-12-14-27(32)15-13-23/h7-8,10,12,14-15,22-26,30H,4-6,9,11,13,16-21H2,1-3H3,(H,34,36)/b33-29+/t23?,25?,26?,30-/m0/s1
InChIKeyFPYJETABGSVBGH-FYQVZVOSSA-N
MW512.18 g/mol
LogP6.69
Rot. Bonds8

About N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide

N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 123332162) has the molecular formula C31H46ClN3O and a molecular weight of 512.18 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide
PubChem CID123332162
Molecular FormulaC31H46ClN3O
Molecular Weight512.18 g/mol
Exact Mass511.33
IUPAC NameN-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide
SMILESCC/N=C1\CCCC=C1C1C=CCC(C(=O)N[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C1
InChIInChI=1S/C31H46ClN3O/c1-4-33-29-11-6-5-10-28(29)25-8-7-9-26(20-25)31(36)34-30(22(2)3)21-35-18-16-24(17-19-35)23-12-14-27(32)15-13-23/h7-8,10,12,14-15,22-26,30H,4-6,9,11,13,16-21H2,1-3H3,(H,34,36)/b33-29+/t23?,25?,26?,30-/m0/s1
InChIKeyFPYJETABGSVBGH-FYQVZVOSSA-N
XLogP6.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.18
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide (CID 123332162) is N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide is CC/N=C1\CCCC=C1C1C=CCC(C(=O)N[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is FPYJETABGSVBGH-FYQVZVOSSA-N. The full InChI is InChI=1S/C31H46ClN3O/c1-4-33-29-11-6-5-10-28(29)25-8-7-9-26(20-25)31(36)34-30(22(2)3)21-35-18-16-24(17-19-35)23-12-14-27(32)15-13-23/h7-8,10,12,14-15,22-26,30H,4-6,9,11,13,16-21H2,1-3H3,(H,34,36)/b33-29+/t23?,25?,26?,30-/m0/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide?
N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 512.18 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-5-(6-ethyliminocyclohexen-1-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123332162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).