[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine

C11H25ClN3O5P — CID 15651506

IUPAC[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine
SMILESCCCCCCCCN.NC(=O)NC(=O)C(Cl)P(=O)(O)O
InChIInChI=1S/C8H19N.C3H6ClN2O5P/c1-2-3-4-5-6-7-8-9;4-1(12(9,10)11)2(7)6-3(5)8/h2-9H2,1H3;1H,(H2,9,10,11)(H3,5,6,7,8)
InChIKeyVBPKUOGDCKJUEC-UHFFFAOYSA-N
MW345.76 g/mol
LogP1.23
Rot. Bonds8

About [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine

[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine (PubChem CID 15651506) has the molecular formula C11H25ClN3O5P and a molecular weight of 345.76 g/mol. Its IUPAC name is [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine.

Molecular Properties

Compound Name[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine
PubChem CID15651506
Molecular FormulaC11H25ClN3O5P
Molecular Weight345.76 g/mol
Exact Mass345.12
IUPAC Name[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine
SMILESCCCCCCCCN.NC(=O)NC(=O)C(Cl)P(=O)(O)O
InChIInChI=1S/C8H19N.C3H6ClN2O5P/c1-2-3-4-5-6-7-8-9;4-1(12(9,10)11)2(7)6-3(5)8/h2-9H2,1H3;1H,(H2,9,10,11)(H3,5,6,7,8)
InChIKeyVBPKUOGDCKJUEC-UHFFFAOYSA-N
XLogP1.23
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
carbamic acid;hexan-1-amine
CID 158177123
acetamide;decan-1-amine
CID 160911015
fluorophosphonic acid;pentan-1-amine
CID 174849485
hexadecan-1-amine;propan-2-one
CID 175396285
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175247763
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
tricalcium;octadecan-1-amine;diphosphate
CID 174663264
N-carbamoyl-2-ethylheptanamide
CID 3032098
hexan-1-amine;methyl(methylaminomethyl)phosphinic acid
CID 139413958

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine?
The IUPAC name of [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine (CID 15651506) is [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine.
What is the SMILES notation for [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine?
The canonical SMILES for [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine is CCCCCCCCN.NC(=O)NC(=O)C(Cl)P(=O)(O)O.
What is the InChIKey of [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine?
The InChIKey is VBPKUOGDCKJUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C3H6ClN2O5P/c1-2-3-4-5-6-7-8-9;4-1(12(9,10)11)2(7)6-3(5)8/h2-9H2,1H3;1H,(H2,9,10,11)(H3,5,6,7,8).
What are the key properties of [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine?
[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine has a molecular weight of 345.76 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine is sourced from PubChem (CID 15651506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).