N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine

C28H36N4 — CID 158039799

IUPACN'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine
SMILES[C-]#[N+]c1ccc2c(c1)c(C(CCNCCCN)c1cccc(C)c1)cn2C1CCCCC1
InChIInChI=1S/C28H36N4/c1-21-8-6-9-22(18-21)25(14-17-31-16-7-15-29)27-20-32(24-10-4-3-5-11-24)28-13-12-23(30-2)19-26(27)28/h6,8-9,12-13,18-20,24-25,31H,3-5,7,10-11,14-17,29H2,1H3
InChIKeyVVAMNZJYWBFRFM-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.47
Rot. Bonds9

About N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine

N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine (PubChem CID 158039799) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine
PubChem CID158039799
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC NameN'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine
SMILES[C-]#[N+]c1ccc2c(c1)c(C(CCNCCCN)c1cccc(C)c1)cn2C1CCCCC1
InChIInChI=1S/C28H36N4/c1-21-8-6-9-22(18-21)25(14-17-31-16-7-15-29)27-20-32(24-10-4-3-5-11-24)28-13-12-23(30-2)19-26(27)28/h6,8-9,12-13,18-20,24-25,31H,3-5,7,10-11,14-17,29H2,1H3
InChIKeyVVAMNZJYWBFRFM-UHFFFAOYSA-N
XLogP6.47
TPSA47.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,2,3-triamine
CID 142579326
4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
CID 159488727
N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]piperidin-4-amine;hydrochloride
CID 162459838
4-[[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]amino]piperidine-1-carboxamide;hydrochloride
CID 162459953
N'-[3-(1-cyclohexylindol-3-yl)-3-cyclopentylpropyl]propane-1,3-diamine
CID 142579659
3-(1-cyclohexylindol-3-yl)-N-propyl-3-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 142579537
N-(1-acetylpiperidin-4-yl)-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]acetamide
CID 142579457
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
CID 142579399
N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride
CID 159399992
N-[3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579745
4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
CID 166691521
N'-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-pyridin-3-ylpropyl]propane-1,3-diamine;hydrochloride
CID 162459905

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine (CID 158039799) is N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine is [C-]#[N+]c1ccc2c(c1)c(C(CCNCCCN)c1cccc(C)c1)cn2C1CCCCC1.
What is the InChIKey of N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine?
The InChIKey is VVAMNZJYWBFRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-21-8-6-9-22(18-21)25(14-17-31-16-7-15-29)27-20-32(24-10-4-3-5-11-24)28-13-12-23(30-2)19-26(27)28/h6,8-9,12-13,18-20,24-25,31H,3-5,7,10-11,14-17,29H2,1H3.
What are the key properties of N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine?
N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine has a molecular weight of 428.62 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine is sourced from PubChem (CID 158039799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).