N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide

C17H27N3O3 — CID 67571411

IUPACN-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide
SMILESCCCCCCCCN(C(=O)c1ccc(O)cc1)C(=O)C(N)N
InChIInChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-12-20(17(23)15(18)19)16(22)13-8-10-14(21)11-9-13/h8-11,15,21H,2-7,12,18-19H2,1H3
InChIKeyFWJBWPXEQPCBKT-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.97
Rot. Bonds9

About N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide

N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide (PubChem CID 67571411) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide.

Molecular Properties

Compound NameN-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide
PubChem CID67571411
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide
SMILESCCCCCCCCN(C(=O)c1ccc(O)cc1)C(=O)C(N)N
InChIInChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-12-20(17(23)15(18)19)16(22)13-8-10-14(21)11-9-13/h8-11,15,21H,2-7,12,18-19H2,1H3
InChIKeyFWJBWPXEQPCBKT-UHFFFAOYSA-N
XLogP1.97
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diaminoacetyl)-2,4-dihydroxy-N-tetradecylbenzamide
CID 67643355
N-(2,2-diaminoacetyl)-4-hydroxy-N'-octylbenzohydrazide
CID 67572338
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide
CID 139823943
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
N-carbamoyl-N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 70018191
1-N-acetyl-4-N-butyl-1-N-pentyl-4-N-propanoylbenzene-1,4-dicarboxamide
CID 135265294
N-carbamothioyl-N-decylbenzamide
CID 161130418
hexadecane;4-hydroxybenzoic acid
CID 66671223
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
4-amino-N,N-didodecylbenzamide
CID 5077826

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide?
The IUPAC name of N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide (CID 67571411) is N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide.
What is the SMILES notation for N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide?
The canonical SMILES for N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide is CCCCCCCCN(C(=O)c1ccc(O)cc1)C(=O)C(N)N.
What is the InChIKey of N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide?
The InChIKey is FWJBWPXEQPCBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-12-20(17(23)15(18)19)16(22)13-8-10-14(21)11-9-13/h8-11,15,21H,2-7,12,18-19H2,1H3.
What are the key properties of N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide?
N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide has a molecular weight of 321.42 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diaminoacetyl)-4-hydroxy-N-octylbenzamide is sourced from PubChem (CID 67571411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).