N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide

C26H36N8O — CID 166959421

IUPACN-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide
SMILESCC(NCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)NCCN(CCC#N)CCC#N
InChIInChI=1S/C26H36N8O/c1-23(26(35)32-16-20-33(17-6-11-27)18-7-12-28)29-15-8-19-34(21-24-9-2-4-13-30-24)22-25-10-3-5-14-31-25/h2-5,9-10,13-14,23,29H,6-8,15-22H2,1H3,(H,32,35)
InChIKeyWCTVCZMKHNDABL-UHFFFAOYSA-N
MW476.63 g/mol
LogP2.09
Rot. Bonds17

About N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide

N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide (PubChem CID 166959421) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide.

Molecular Properties

Compound NameN-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide
PubChem CID166959421
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC NameN-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide
SMILESCC(NCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)NCCN(CCC#N)CCC#N
InChIInChI=1S/C26H36N8O/c1-23(26(35)32-16-20-33(17-6-11-27)18-7-12-28)29-15-8-19-34(21-24-9-2-4-13-30-24)22-25-10-3-5-14-31-25/h2-5,9-10,13-14,23,29H,6-8,15-22H2,1H3,(H,32,35)
InChIKeyWCTVCZMKHNDABL-UHFFFAOYSA-N
XLogP2.09
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyridin-2-ylethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115571278
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
N-phenyl-2-(2-pyridin-2-ylethylamino)propanamide
CID 43083637
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
N'-[3-(2,6-diethylanilino)propyl]-N-(2,6-diethylphenyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 18441336
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
N-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 102022971
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide?
The IUPAC name of N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide (CID 166959421) is N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide.
What is the SMILES notation for N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide?
The canonical SMILES for N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide is CC(NCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)NCCN(CCC#N)CCC#N.
What is the InChIKey of N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide?
The InChIKey is WCTVCZMKHNDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c1-23(26(35)32-16-20-33(17-6-11-27)18-7-12-28)29-15-8-19-34(21-24-9-2-4-13-30-24)22-25-10-3-5-14-31-25/h2-5,9-10,13-14,23,29H,6-8,15-22H2,1H3,(H,32,35).
What are the key properties of N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide?
N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide has a molecular weight of 476.63 g/mol, XLogP of 2.09, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide is sourced from PubChem (CID 166959421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).