[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane

C19H29N3O5 — CID 155745336

IUPAC[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane
SMILESC.Nc1ccc(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(O)c1
InChIInChI=1S/C18H25N3O5.CH4/c19-12-5-8-15(16(23)11-12)17(24)20-9-10-21-18(25)26-14-4-2-1-3-13(22)6-7-14;/h2,4-5,8,11,13-14,22-23H,1,3,6-7,9-10,19H2,(H,20,24)(H,21,25);1H4/b4-2-;
InChIKeyVZEGRYYCUJZIAC-MKHFZPSSSA-N
MW379.46 g/mol
LogP1.93
Rot. Bonds5

About [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane

[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane (PubChem CID 155745336) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane.

Molecular Properties

Compound Name[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane
PubChem CID155745336
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane
SMILESC.Nc1ccc(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(O)c1
InChIInChI=1S/C18H25N3O5.CH4/c19-12-5-8-15(16(23)11-12)17(24)20-9-10-21-18(25)26-14-4-2-1-3-13(22)6-7-14;/h2,4-5,8,11,13-14,22-23H,1,3,6-7,9-10,19H2,(H,20,24)(H,21,25);1H4/b4-2-;
InChIKeyVZEGRYYCUJZIAC-MKHFZPSSSA-N
XLogP1.93
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-[8-(6-aminohexylamino)octylamino]hexylamino]propyl]-4-azido-2-hydroxybenzamide
CID 10053546
N-[3-[6-[8-(6-aminohexylamino)octylamino]hexylamino]propyl]-4-azido-2-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 44365714
Ammonium, (4-carboxy-3-hydroxycarbanilinomethyl)diethylmethyl-, iodide, methyl ester
CID 25692
Ammonium, (2-(4-carboxy-3-hydroxycarbanilino)ethyl)diethylmethyl-, iodide, methyl ester
CID 52146
Ammonium, (2-(4-carboxy-3-hydroxycarbanilino)ethyl)trimethyl-, iodide, ethyl ester
CID 52148
Salicylic acid, 4-(3-(isopropylamino)propionamido)-, ethyl ester, hydrochloride
CID 202636
Salicylic acid, 4-(2-(diethylamino)acetamido)-, methyl ester, hydrochloride
CID 202638
Salicylic acid, 4-(3-(dimethylamino)propionamido)-, ethyl ester, hydrochloride
CID 202644
Salicylic acid, 4-(3-(benzylamino)propionamido)-, ethyl ester, monohydrochloride
CID 203141
Salicylic acid, 4-(3-(cyclohexylamino)propionamido)-, ethyl ester, monohydrochloride
CID 203143
Salicylic acid, 4-(2-(diethylamino)acetamido)-, propyl ester, hydrochloride
CID 203145
Salicylic acid, 4-(2-piperidinoacetamido)-, propyl ester, hydrochloride
CID 203147

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane?
The IUPAC name of [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane (CID 155745336) is [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane.
What is the SMILES notation for [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane?
The canonical SMILES for [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane is C.Nc1ccc(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(O)c1.
What is the InChIKey of [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane?
The InChIKey is VZEGRYYCUJZIAC-MKHFZPSSSA-N. The full InChI is InChI=1S/C18H25N3O5.CH4/c19-12-5-8-15(16(23)11-12)17(24)20-9-10-21-18(25)26-14-4-2-1-3-13(22)6-7-14;/h2,4-5,8,11,13-14,22-23H,1,3,6-7,9-10,19H2,(H,20,24)(H,21,25);1H4/b4-2-;.
What are the key properties of [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane?
[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane has a molecular weight of 379.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane is sourced from PubChem (CID 155745336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).