[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid

C13H21N3O8 — CID 67929917

IUPAC[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid
SMILESNCCNC(=O)C1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c10-5-6-11-9(13)7-1-3-8(4-2-7)16-12(14)15;5-3(6)1-2-4(7)8/h7-8H,1-6,10H2,(H,11,13);1-2H,(H,5,6)(H,7,8)
InChIKeyLXKXIYCHYLPHSX-UHFFFAOYSA-N
MW347.32 g/mol
LogP-0.46
Rot. Bonds7

About [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid

[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid (PubChem CID 67929917) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid.

Molecular Properties

Compound Name[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid
PubChem CID67929917
Molecular FormulaC13H21N3O8
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Name[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid
SMILESNCCNC(=O)C1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c10-5-6-11-9(13)7-1-3-8(4-2-7)16-12(14)15;5-3(6)1-2-4(7)8/h7-8H,1-6,10H2,(H,11,13);1-2H,(H,5,6)(H,7,8)
InChIKeyLXKXIYCHYLPHSX-UHFFFAOYSA-N
XLogP-0.46
TPSA182.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
N-[2-(7-aminoheptanoylamino)ethyl]cyclopropanecarboxamide
CID 115738007
[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
CID 173374085
N-(2-aminoethyl)-1-methylpiperidine-4-carboxamide
CID 53215741
cyclopropyl N-(2-aminoethyl)carbamate
CID 105428634
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
N-(2-aminoethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 81459042
4-(aminomethyl)-N-(3-aminopropyl)cyclohexane-1-carboxamide
CID 79527493
N-(2-aminoethyl)-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 155385774
N-(3-aminopropyl)cyclohexanecarboxamide
CID 24699018
N-(3-aminopropyl)-4-phenylcyclohexane-1-carboxamide;hydrochloride
CID 119406896
(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60951820

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid?
The IUPAC name of [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid (CID 67929917) is [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid.
What is the SMILES notation for [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid?
The canonical SMILES for [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid is NCCNC(=O)C1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid?
The InChIKey is LXKXIYCHYLPHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4.C4H4O4/c10-5-6-11-9(13)7-1-3-8(4-2-7)16-12(14)15;5-3(6)1-2-4(7)8/h7-8H,1-6,10H2,(H,11,13);1-2H,(H,5,6)(H,7,8).
What are the key properties of [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid?
[4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid has a molecular weight of 347.32 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethylcarbamoyl)cyclohexyl] nitrate;but-2-enedioic acid is sourced from PubChem (CID 67929917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).