N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide

C28H42N2O2 — CID 123358193

IUPACN-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide
SMILESCC=c1c(C)c(C(=O)NCCOCC2CC2)ccc1=CCC(C)C=CCC1CCNCC1
InChIInChI=1S/C28H42N2O2/c1-4-26-22(3)27(28(31)30-18-19-32-20-24-9-10-24)13-12-25(26)11-8-21(2)6-5-7-23-14-16-29-17-15-23/h4-6,11-13,21,23-24,29H,7-10,14-20H2,1-3H3,(H,30,31)
InChIKeyCBXBPWBFODYVLQ-UHFFFAOYSA-N
MW438.66 g/mol
LogP3.70
Rot. Bonds11

About N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide

N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123358193) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide
PubChem CID123358193
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide
SMILESCC=c1c(C)c(C(=O)NCCOCC2CC2)ccc1=CCC(C)C=CCC1CCNCC1
InChIInChI=1S/C28H42N2O2/c1-4-26-22(3)27(28(31)30-18-19-32-20-24-9-10-24)13-12-25(26)11-8-21(2)6-5-7-23-14-16-29-17-15-23/h4-6,11-13,21,23-24,29H,7-10,14-20H2,1-3H3,(H,30,31)
InChIKeyCBXBPWBFODYVLQ-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide (CID 123358193) is N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide is CC=c1c(C)c(C(=O)NCCOCC2CC2)ccc1=CCC(C)C=CCC1CCNCC1.
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CBXBPWBFODYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-4-26-22(3)27(28(31)30-18-19-32-20-24-9-10-24)13-12-25(26)11-8-21(2)6-5-7-23-14-16-29-17-15-23/h4-6,11-13,21,23-24,29H,7-10,14-20H2,1-3H3,(H,30,31).
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide?
N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).