2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide

C18H35BrN3O3P — CID 132523788

IUPAC2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C18H35BrN3O3P/c1-15(2)22(16(3)4)26(25-14-10-11-20)24-13-9-7-8-12-21-17(23)18(5,6)19/h15-16H,7-10,12-14H2,1-6H3,(H,21,23)
InChIKeyRYCFKKNPDKFMPY-UHFFFAOYSA-N
MW452.37 g/mol
LogP4.74
Rot. Bonds14

About 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide

2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide (PubChem CID 132523788) has the molecular formula C18H35BrN3O3P and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
PubChem CID132523788
Molecular FormulaC18H35BrN3O3P
Molecular Weight452.37 g/mol
Exact Mass451.16
IUPAC Name2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C18H35BrN3O3P/c1-15(2)22(16(3)4)26(25-14-10-11-20)24-13-9-7-8-12-21-17(23)18(5,6)19/h15-16H,7-10,12-14H2,1-6H3,(H,21,23)
InChIKeyRYCFKKNPDKFMPY-UHFFFAOYSA-N
XLogP4.74
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
N-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 88925286
N-[6-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 54183086
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
CID 156733354
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 102464746
N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 176716502
[4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 22672509
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
CID 122431940
N-[4-[1-aminopropan-2-yloxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-2,2,2-trifluoroacetamide
CID 89002790
4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxybutylcarbamic acid
CID 91475928

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide (CID 132523788) is 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide is CC(C)N(C(C)C)P(OCCC#N)OCCCCCNC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide?
The InChIKey is RYCFKKNPDKFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrN3O3P/c1-15(2)22(16(3)4)26(25-14-10-11-20)24-13-9-7-8-12-21-17(23)18(5,6)19/h15-16H,7-10,12-14H2,1-6H3,(H,21,23).
What are the key properties of 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide?
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide has a molecular weight of 452.37 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide is sourced from PubChem (CID 132523788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).