N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide

C39H48N4O5 — CID 142131267

IUPACN-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide
SMILESCCNC(=O)CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1.O=C(CCCCCC(=O)Nc1ccc2ccccc2c1)NO
InChIInChI=1S/C22H28N2O2.C17H20N2O3/c1-2-23-21(25)12-8-3-4-9-13-22(26)24-20-16-14-19(15-17-20)18-10-6-5-7-11-18;20-16(8-2-1-3-9-17(21)19-22)18-15-11-10-13-6-4-5-7-14(13)12-15/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H,23,25)(H,24,26);4-7,10-12,22H,1-3,8-9H2,(H,18,20)(H,19,21)
InChIKeyMJYQETWJTDJTHS-UHFFFAOYSA-N
MW652.84 g/mol
LogP8.00
Rot. Bonds17

About N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide

N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide (PubChem CID 142131267) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide.

Molecular Properties

Compound NameN-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide
PubChem CID142131267
Molecular FormulaC39H48N4O5
Molecular Weight652.84 g/mol
Exact Mass652.36
IUPAC NameN-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide
SMILESCCNC(=O)CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1.O=C(CCCCCC(=O)Nc1ccc2ccccc2c1)NO
InChIInChI=1S/C22H28N2O2.C17H20N2O3/c1-2-23-21(25)12-8-3-4-9-13-22(26)24-20-16-14-19(15-17-20)18-10-6-5-7-11-18;20-16(8-2-1-3-9-17(21)19-22)18-15-11-10-13-6-4-5-7-14(13)12-15/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H,23,25)(H,24,26);4-7,10-12,22H,1-3,8-9H2,(H,18,20)(H,19,21)
InChIKeyMJYQETWJTDJTHS-UHFFFAOYSA-N
XLogP8.00
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-2-yl-8-oxononanamide
CID 156626701
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
3-(ethylamino)-N-naphthalen-2-ylpropanamide
CID 62833227
4-hydroxy-N-(4-phenylphenyl)butanamide
CID 79192454
1,1'-biphenyl;8-(hydroxyamino)-8-oxooctanoic acid
CID 87482835
[3-(naphthalen-2-ylamino)-3-oxopropyl]azanium
CID 7021427
4-bromo-N-(4-phenylphenyl)butanamide
CID 45379211
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
N'-hydroxy-N-phenyloctanediamide;piperazine
CID 24824516
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide?
The IUPAC name of N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide (CID 142131267) is N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide.
What is the SMILES notation for N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide?
The canonical SMILES for N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide is CCNC(=O)CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1.O=C(CCCCCC(=O)Nc1ccc2ccccc2c1)NO.
What is the InChIKey of N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide?
The InChIKey is MJYQETWJTDJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C17H20N2O3/c1-2-23-21(25)12-8-3-4-9-13-22(26)24-20-16-14-19(15-17-20)18-10-6-5-7-11-18;20-16(8-2-1-3-9-17(21)19-22)18-15-11-10-13-6-4-5-7-14(13)12-15/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H,23,25)(H,24,26);4-7,10-12,22H,1-3,8-9H2,(H,18,20)(H,19,21).
What are the key properties of N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide?
N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide has a molecular weight of 652.84 g/mol, XLogP of 8.00, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(4-phenylphenyl)octanediamide;N'-hydroxy-N-naphthalen-2-ylheptanediamide is sourced from PubChem (CID 142131267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).