N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide

C27H52N2O — CID 140998108

IUPACN-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide
SMILESCCCCCCCCCCCCCCCCCCNCC1CC=CCC1N(C)C=O
InChIInChI=1S/C27H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-26-21-18-19-22-27(26)29(2)25-30/h18-19,25-28H,3-17,20-24H2,1-2H3
InChIKeyIXOYKYKVXPRCHF-UHFFFAOYSA-N
MW420.73 g/mol
LogP7.26
Rot. Bonds21

About N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide

N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide (PubChem CID 140998108) has the molecular formula C27H52N2O and a molecular weight of 420.73 g/mol. Its IUPAC name is N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide.

Molecular Properties

Compound NameN-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide
PubChem CID140998108
Molecular FormulaC27H52N2O
Molecular Weight420.73 g/mol
Exact Mass420.41
IUPAC NameN-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide
SMILESCCCCCCCCCCCCCCCCCCNCC1CC=CCC1N(C)C=O
InChIInChI=1S/C27H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-26-21-18-19-22-27(26)29(2)25-30/h18-19,25-28H,3-17,20-24H2,1-2H3
InChIKeyIXOYKYKVXPRCHF-UHFFFAOYSA-N
XLogP7.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide?
The IUPAC name of N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide (CID 140998108) is N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide.
What is the SMILES notation for N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide?
The canonical SMILES for N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide is CCCCCCCCCCCCCCCCCCNCC1CC=CCC1N(C)C=O.
What is the InChIKey of N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide?
The InChIKey is IXOYKYKVXPRCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-26-21-18-19-22-27(26)29(2)25-30/h18-19,25-28H,3-17,20-24H2,1-2H3.
What are the key properties of N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide?
N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide has a molecular weight of 420.73 g/mol, XLogP of 7.26, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-[(octadecylamino)methyl]cyclohex-3-en-1-yl]formamide is sourced from PubChem (CID 140998108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).