[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine

C55H84N4O3 — CID 160862839

IUPAC[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
SMILESCCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1
InChIInChI=1S/C29H42N2O.C26H42N2O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-25(15-13-21)30-26(29)22-16-23(27)18-24(28)17-22/h14-24H,2-13,30-31H2,1H3;16-21,25H,2-15,27-28H2,1H3
InChIKeySKSFRTPDVYZUMU-UHFFFAOYSA-N
MW849.30 g/mol
LogP15.04
Rot. Bonds17

About [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine

[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine (PubChem CID 160862839) has the molecular formula C55H84N4O3 and a molecular weight of 849.30 g/mol. Its IUPAC name is [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
PubChem CID160862839
Molecular FormulaC55H84N4O3
Molecular Weight849.30 g/mol
Exact Mass848.65
IUPAC Name[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
SMILESCCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1
InChIInChI=1S/C29H42N2O.C26H42N2O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-25(15-13-21)30-26(29)22-16-23(27)18-24(28)17-22/h14-24H,2-13,30-31H2,1H3;16-21,25H,2-15,27-28H2,1H3
InChIKeySKSFRTPDVYZUMU-UHFFFAOYSA-N
XLogP15.04
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.30
LogP ≤ 515.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115
4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
CID 58289319
N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide
CID 90266417
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxymethoxy]benzene-1,3-diamine;[4-(4-ethylcyclohexyl)cyclohexyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;[4-(4-ethylcyclohexyl)phenyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;methane
CID 158784509

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine (CID 160862839) is [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine is CCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1.
What is the InChIKey of [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine?
The InChIKey is SKSFRTPDVYZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O.C26H42N2O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-25(15-13-21)30-26(29)22-16-23(27)18-24(28)17-22/h14-24H,2-13,30-31H2,1H3;16-21,25H,2-15,27-28H2,1H3.
What are the key properties of [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine?
[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine has a molecular weight of 849.30 g/mol, XLogP of 15.04, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 160862839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).