N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde

C23H31NO2 — CID 163377779

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde
SMILESCN(C=O)CC1=CCCC=C1.Cc1ccccc1C1(C=O)CCCCC1
InChIInChI=1S/C14H18O.C9H13NO/c1-12-7-3-4-8-13(12)14(11-15)9-5-2-6-10-14;1-10(8-11)7-9-5-3-2-4-6-9/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3,5-6,8H,2,4,7H2,1H3
InChIKeyXSJHZJFWBUKMCL-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.75
Rot. Bonds5

About N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde

N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde (PubChem CID 163377779) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde
PubChem CID163377779
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde
SMILESCN(C=O)CC1=CCCC=C1.Cc1ccccc1C1(C=O)CCCCC1
InChIInChI=1S/C14H18O.C9H13NO/c1-12-7-3-4-8-13(12)14(11-15)9-5-2-6-10-14;1-10(8-11)7-9-5-3-2-4-6-9/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3,5-6,8H,2,4,7H2,1H3
InChIKeyXSJHZJFWBUKMCL-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde (CID 163377779) is N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde is CN(C=O)CC1=CCCC=C1.Cc1ccccc1C1(C=O)CCCCC1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde?
The InChIKey is XSJHZJFWBUKMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.C9H13NO/c1-12-7-3-4-8-13(12)14(11-15)9-5-2-6-10-14;1-10(8-11)7-9-5-3-2-4-6-9/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3,5-6,8H,2,4,7H2,1H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde?
N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde has a molecular weight of 353.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylformamide;1-(2-methylphenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 163377779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).