[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

C26H32N4O5 — CID 20555156

IUPAC[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C(=O)OCC(=O)NC1CCCCCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C26H32N4O5/c1-17(24(32)34-16-23(31)29-20-6-4-2-3-5-7-20)18-10-14-22(15-11-18)35-25(33)19-8-12-21(13-9-19)30-26(27)28/h8-15,17,20H,2-7,16H2,1H3,(H,29,31)(H4,27,28,30)
InChIKeyDWTGHNPBIHFDHM-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.30
Rot. Bonds8

About [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20555156) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20555156
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C(=O)OCC(=O)NC1CCCCCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C26H32N4O5/c1-17(24(32)34-16-23(31)29-20-6-4-2-3-5-7-20)18-10-14-22(15-11-18)35-25(33)19-8-12-21(13-9-19)30-26(27)28/h8-15,17,20H,2-7,16H2,1H3,(H,29,31)(H4,27,28,30)
InChIKeyDWTGHNPBIHFDHM-UHFFFAOYSA-N
XLogP3.30
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20555156) is [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is CC(C(=O)OCC(=O)NC1CCCCCC1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is DWTGHNPBIHFDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-17(24(32)34-16-23(31)29-20-6-4-2-3-5-7-20)18-10-14-22(15-11-18)35-25(33)19-8-12-21(13-9-19)30-26(27)28/h8-15,17,20H,2-7,16H2,1H3,(H,29,31)(H4,27,28,30).
What are the key properties of [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 480.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20555156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).