1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane

C25H43N7O5 — CID 164908597

IUPAC1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
SMILESCC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H17NO4.C11H20N6O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;1-2/h4-9H,13H2,1-3H3;4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-2H3
InChIKeyLSCYFBSBXQQREG-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.22
Rot. Bonds10

About 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane

1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane (PubChem CID 164908597) has the molecular formula C25H43N7O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane.

Molecular Properties

Compound Name1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
PubChem CID164908597
Molecular FormulaC25H43N7O5
Molecular Weight521.66 g/mol
Exact Mass521.33
IUPAC Name1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
SMILESCC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H17NO4.C11H20N6O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;1-2/h4-9H,13H2,1-3H3;4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-2H3
InChIKeyLSCYFBSBXQQREG-UHFFFAOYSA-N
XLogP3.22
TPSA216.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205199
Pentanedioic acid cyclohexylcarbamoylmethyl-(2-ethoxy-phenyl)-amide pyridin-2-ylamide
CID 647847
Pentanedioic acid cyclopentylcarbamoylmethyl-(2-ethoxy-phenyl)-amide pyridin-2-ylamide
CID 648704
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
N-(2-ethoxyphenyl)-N-{[N-(3-methylbutyl)carbamoyl]methyl}-N'-(2-pyridyl)butane-1,4-diamide
CID 3205143
2-(2-ethoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)-N-(2-ethoxyphenyl)butanamide
CID 50794209
[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamic acid
CID 70922796
[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
CID 70979381
[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxopropan-2-yl]carbamic acid
CID 70980080
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[6-(methylamino)-2-pyridinyl]acetamide;molecular hydrogen
CID 143242440
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164908587
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-aminopropanoate
CID 164908588

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane?
The IUPAC name of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane (CID 164908597) is 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane.
What is the SMILES notation for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane?
The canonical SMILES for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane is CC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1.
What is the InChIKey of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane?
The InChIKey is LSCYFBSBXQQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C11H20N6O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;1-2/h4-9H,13H2,1-3H3;4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-2H3.
What are the key properties of 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane?
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane has a molecular weight of 521.66 g/mol, XLogP of 3.22, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane is sourced from PubChem (CID 164908597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).