(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide

C18H30N7O5P — CID 164908605

IUPAC(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
SMILESNCCCCC(N)C(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OCOP(O)O
InChIInChI=1S/C11H20N6O.C7H10NO4P/c12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;8-6-3-1-2-4-7(6)11-5-12-13(9)10/h4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-4,9-10H,5,8H2
InChIKeyIQRAFJNHBJNCCK-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.47
Rot. Bonds10

About (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide

(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide (PubChem CID 164908605) has the molecular formula C18H30N7O5P and a molecular weight of 455.46 g/mol. Its IUPAC name is (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide.

Molecular Properties

Compound Name(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
PubChem CID164908605
Molecular FormulaC18H30N7O5P
Molecular Weight455.46 g/mol
Exact Mass455.20
IUPAC Name(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
SMILESNCCCCC(N)C(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OCOP(O)O
InChIInChI=1S/C11H20N6O.C7H10NO4P/c12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;8-6-3-1-2-4-7(6)11-5-12-13(9)10/h4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-4,9-10H,5,8H2
InChIKeyIQRAFJNHBJNCCK-UHFFFAOYSA-N
XLogP0.47
TPSA231.01 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500455.46
LogP ≤ 50.47
H-Bond Donors ≤ 58
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Pentanedioic acid cyclopentylcarbamoylmethyl-(2-methoxy-phenyl)-amide pyridin-2-ylamide
CID 3197400
tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 70922678
tert-butyl N-[(2S)-1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 70922681
[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamic acid
CID 70922796
[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
CID 70922830
[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
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
CID 164908592
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 164908596
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
CID 164908597
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
CID 164908602
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;(2-aminophenyl) propanoate
CID 164908608

Frequently Asked Questions

What is the IUPAC name of (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?
The IUPAC name of (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide (CID 164908605) is (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide.
What is the SMILES notation for (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?
The canonical SMILES for (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide is NCCCCC(N)C(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OCOP(O)O.
What is the InChIKey of (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?
The InChIKey is IQRAFJNHBJNCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O.C7H10NO4P/c12-6-2-1-3-8(14)11(18)17-9-5-4-7(13)10(15)16-9;8-6-3-1-2-4-7(6)11-5-12-13(9)10/h4-5,8H,1-3,6,12-14H2,(H3,15,16,17,18);1-4,9-10H,5,8H2.
What are the key properties of (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide?
(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide has a molecular weight of 455.46 g/mol, XLogP of 0.47, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide is sourced from PubChem (CID 164908605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).