(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide

C22H35FN2O2 — CID 144747338

IUPAC(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C(=O)NCCOCCF)=C(C)\C1=C\CCC(CCC)CCC
InChIInChI=1S/C22H35FN2O2/c1-4-7-18(8-5-2)9-6-10-19-17(3)20(11-12-21(19)24)22(26)25-14-16-27-15-13-23/h10-12,18,24H,4-9,13-16H2,1-3H3,(H,25,26)/b19-10-,24-21+
InChIKeyQZDRTQNYDVGZCS-ZEGLZJJTSA-N
MW378.53 g/mol
LogP4.92
Rot. Bonds13

About (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide

(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747338) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747338
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Name(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C(=O)NCCOCCF)=C(C)\C1=C\CCC(CCC)CCC
InChIInChI=1S/C22H35FN2O2/c1-4-7-18(8-5-2)9-6-10-19-17(3)20(11-12-21(19)24)22(26)25-14-16-27-15-13-23/h10-12,18,24H,4-9,13-16H2,1-3H3,(H,25,26)/b19-10-,24-21+
InChIKeyQZDRTQNYDVGZCS-ZEGLZJJTSA-N
XLogP4.92
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
(3E)-N-[2-(2,2-difluoropropoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747655
(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747779
(3Z)-3-ethylidene-2-methyl-4-methylimino-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 145584430
(3E)-N-(2-ethoxyethyl)-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747505
(3Z)-3-ethylidene-N-(2-methoxyethyl)-2-methyl-4-methyliminocyclohexa-1,5-diene-1-carboxamide
CID 145584437

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide (CID 144747338) is (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide is [H]/N=C1\C=CC(C(=O)NCCOCCF)=C(C)\C1=C\CCC(CCC)CCC.
What is the InChIKey of (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QZDRTQNYDVGZCS-ZEGLZJJTSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-4-7-18(8-5-2)9-6-10-19-17(3)20(11-12-21(19)24)22(26)25-14-16-27-15-13-23/h10-12,18,24H,4-9,13-16H2,1-3H3,(H,25,26)/b19-10-,24-21+.
What are the key properties of (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 378.53 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).