1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C23H29N3O — CID 20613985

IUPAC1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILES[C-]#[N+]c1ccc(-c2cc(CNC3CCC(N(C)C)CC3)ccc2OC)cc1
InChIInChI=1S/C23H29N3O/c1-24-19-8-6-18(7-9-19)22-15-17(5-14-23(22)27-4)16-25-20-10-12-21(13-11-20)26(2)3/h5-9,14-15,20-21,25H,10-13,16H2,2-4H3
InChIKeyWRFQCTDKZIALHC-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.88
Rot. Bonds6

About 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 20613985) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID20613985
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILES[C-]#[N+]c1ccc(-c2cc(CNC3CCC(N(C)C)CC3)ccc2OC)cc1
InChIInChI=1S/C23H29N3O/c1-24-19-8-6-18(7-9-19)22-15-17(5-14-23(22)27-4)16-25-20-10-12-21(13-11-20)26(2)3/h5-9,14-15,20-21,25H,10-13,16H2,2-4H3
InChIKeyWRFQCTDKZIALHC-UHFFFAOYSA-N
XLogP4.88
TPSA28.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline
CID 892164
(3,4-Dimethyl-phenyl)-(4-methoxy-benzyl)-amine
CID 775241
1-(2 inverted exclamation mark-Methoxy-[1,1 inverted exclamation mark-biphenyl]-2-yl)piperazine
CID 18663036
1-(2-(4-Methoxyphenyl)phenyl)piperazine
CID 22001618
1-[3-(2-Methoxyphenyl)phenyl]piperazine
CID 60196078
[2-(4-Methoxy-phenyl)-ethyl]-p-tolyl-amine
CID 686951
Allyl-[6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinolin-4-ylmethyl]amine
CID 9997031
6-(2-Methoxyphenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 22566515
(3,5-Dimethylphenyl)(4-methoxy-2,5-dimethylbenzyl)amine
CID 743638
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-methylaniline
CID 784349
[2-(Benzyloxy)phenyl](4-toluidino)acetonitrile
CID 3502382
4-Methoxy-alpha-((4-methylphenyl)amino)benzeneacetonitrile
CID 3738018

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 20613985) is 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is [C-]#[N+]c1ccc(-c2cc(CNC3CCC(N(C)C)CC3)ccc2OC)cc1.
What is the InChIKey of 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is WRFQCTDKZIALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-24-19-8-6-18(7-9-19)22-15-17(5-14-23(22)27-4)16-25-20-10-12-21(13-11-20)26(2)3/h5-9,14-15,20-21,25H,10-13,16H2,2-4H3.
What are the key properties of 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 363.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-(4-isocyanophenyl)-4-methoxyphenyl]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 20613985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).