trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine

C28H36N6 — CID 89394068

IUPACtrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
SMILESNc1ccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)cc1
InChIInChI=1S/C28H36N6/c29-22-9-7-20(8-10-22)21-15-16-31-28(18-21)33-27-6-2-1-5-26(27)32-24-4-3-17-34(19-24)25-13-11-23(30)12-14-25/h7-16,18,24,26-27,32H,1-6,17,19,29-30H2,(H,31,33)/t24-,26+,27+/m0/s1
InChIKeyLGDZLSARZKIFRS-WYMJOSIYSA-N
MW456.64 g/mol
LogP4.89
Rot. Bonds6

About trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine (PubChem CID 89394068) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
PubChem CID89394068
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Nametrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
SMILESNc1ccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)cc1
InChIInChI=1S/C28H36N6/c29-22-9-7-20(8-10-22)21-15-16-31-28(18-21)33-27-6-2-1-5-26(27)32-24-4-3-17-34(19-24)25-13-11-23(30)12-14-25/h7-16,18,24,26-27,32H,1-6,17,19,29-30H2,(H,31,33)/t24-,26+,27+/m0/s1
InChIKeyLGDZLSARZKIFRS-WYMJOSIYSA-N
XLogP4.89
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine (CID 89394068) is trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine is Nc1ccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine?
The InChIKey is LGDZLSARZKIFRS-WYMJOSIYSA-N. The full InChI is InChI=1S/C28H36N6/c29-22-9-7-20(8-10-22)21-15-16-31-28(18-21)33-27-6-2-1-5-26(27)32-24-4-3-17-34(19-24)25-13-11-23(30)12-14-25/h7-16,18,24,26-27,32H,1-6,17,19,29-30H2,(H,31,33)/t24-,26+,27+/m0/s1.
What are the key properties of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine has a molecular weight of 456.64 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 89394068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).