2-benzamido-N'-nitroso-N-phenyloctanediamide

C21H24N4O4 — CID 163993312

IUPAC2-benzamido-N'-nitroso-N-phenyloctanediamide
SMILESO=NNC(=O)CCCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-19(24-25-29)15-9-3-8-14-18(21(28)22-17-12-6-2-7-13-17)23-20(27)16-10-4-1-5-11-16/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,22,28)(H,23,27)(H,24,26,29)
InChIKeyUCNOOCNKIYGLTK-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.17
Rot. Bonds11

About 2-benzamido-N'-nitroso-N-phenyloctanediamide

2-benzamido-N'-nitroso-N-phenyloctanediamide (PubChem CID 163993312) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-benzamido-N'-nitroso-N-phenyloctanediamide.

Molecular Properties

Compound Name2-benzamido-N'-nitroso-N-phenyloctanediamide
PubChem CID163993312
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-benzamido-N'-nitroso-N-phenyloctanediamide
SMILESO=NNC(=O)CCCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-19(24-25-29)15-9-3-8-14-18(21(28)22-17-12-6-2-7-13-17)23-20(27)16-10-4-1-5-11-16/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,22,28)(H,23,27)(H,24,26,29)
InChIKeyUCNOOCNKIYGLTK-UHFFFAOYSA-N
XLogP3.17
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N'-hydroxy-N-phenyl-2-(thiophene-2-carbonylamino)octanediamide
CID 23557354
(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
CID 11676844
2-(cyclohexanecarbonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 23557292
(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
CID 58840912
N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
CID 69318533
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide
CID 69318429
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N'-nitroso-N-phenyloctanediamide?
The IUPAC name of 2-benzamido-N'-nitroso-N-phenyloctanediamide (CID 163993312) is 2-benzamido-N'-nitroso-N-phenyloctanediamide.
What is the SMILES notation for 2-benzamido-N'-nitroso-N-phenyloctanediamide?
The canonical SMILES for 2-benzamido-N'-nitroso-N-phenyloctanediamide is O=NNC(=O)CCCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-benzamido-N'-nitroso-N-phenyloctanediamide?
The InChIKey is UCNOOCNKIYGLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-19(24-25-29)15-9-3-8-14-18(21(28)22-17-12-6-2-7-13-17)23-20(27)16-10-4-1-5-11-16/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,22,28)(H,23,27)(H,24,26,29).
What are the key properties of 2-benzamido-N'-nitroso-N-phenyloctanediamide?
2-benzamido-N'-nitroso-N-phenyloctanediamide has a molecular weight of 396.45 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N'-nitroso-N-phenyloctanediamide is sourced from PubChem (CID 163993312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).