3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide

C28H54N6O3 — CID 166579410

IUPAC3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide
SMILESNC(CNC1CCCC(C(=O)NC2(C3CCCCC3)CCOCC2)C1)N(CCO)C(N)C1CCNCC1
InChIInChI=1S/C28H54N6O3/c29-25(34(15-16-35)26(30)21-9-13-31-14-10-21)20-32-24-8-4-5-22(19-24)27(36)33-28(11-17-37-18-12-28)23-6-2-1-3-7-23/h21-26,31-32,35H,1-20,29-30H2,(H,33,36)
InChIKeyAMIVTQBNKHMAKB-UHFFFAOYSA-N
MW522.78 g/mol
LogP1.24
Rot. Bonds11

About 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide

3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide (PubChem CID 166579410) has the molecular formula C28H54N6O3 and a molecular weight of 522.78 g/mol. Its IUPAC name is 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide
PubChem CID166579410
Molecular FormulaC28H54N6O3
Molecular Weight522.78 g/mol
Exact Mass522.43
IUPAC Name3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide
SMILESNC(CNC1CCCC(C(=O)NC2(C3CCCCC3)CCOCC2)C1)N(CCO)C(N)C1CCNCC1
InChIInChI=1S/C28H54N6O3/c29-25(34(15-16-35)26(30)21-9-13-31-14-10-21)20-32-24-8-4-5-22(19-24)27(36)33-28(11-17-37-18-12-28)23-6-2-1-3-7-23/h21-26,31-32,35H,1-20,29-30H2,(H,33,36)
InChIKeyAMIVTQBNKHMAKB-UHFFFAOYSA-N
XLogP1.24
TPSA137.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide
CID 166579210
N-[4-(chloromethyl)oxan-4-yl]cyclooctanecarboxamide
CID 114170539
2-amino-3-(cyclohexylamino)propanoic acid
CID 64582225
4-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115292816
N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 166579033
5-[(1R)-1-aminoethyl]-N-cyclodecylcyclooctane-1-carboxamide
CID 126513454
2-amino-N-cyclooctyl-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783011
5-(1-aminoethyl)-N-cyclooctylcyclodecane-1-carboxamide
CID 129211806
N-(1-piperidin-4-ylethyl)cyclooctanecarboxamide
CID 65018639
4-(piperidine-3-carbonylamino)oxane-4-carboxylic acid
CID 115292352
N-piperidin-4-ylcycloheptanecarboxamide
CID 62587546
ethyl 3-[2-[cyclopropyl(methyl)amino]propylamino]cyclohexane-1-carboxylate
CID 104879694

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide (CID 166579410) is 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide is NC(CNC1CCCC(C(=O)NC2(C3CCCCC3)CCOCC2)C1)N(CCO)C(N)C1CCNCC1.
What is the InChIKey of 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide?
The InChIKey is AMIVTQBNKHMAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O3/c29-25(34(15-16-35)26(30)21-9-13-31-14-10-21)20-32-24-8-4-5-22(19-24)27(36)33-28(11-17-37-18-12-28)23-6-2-1-3-7-23/h21-26,31-32,35H,1-20,29-30H2,(H,33,36).
What are the key properties of 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide?
3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide has a molecular weight of 522.78 g/mol, XLogP of 1.24, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166579410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).