N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide

C21H24N4O4 — CID 91043530

IUPACN,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide
SMILESCC(N=O)c1ccccc1N(C(=O)CC(=O)N(C)C)c1ccccc1C(C)N=O
InChIInChI=1S/C21H24N4O4/c1-14(22-28)16-9-5-7-11-18(16)25(21(27)13-20(26)24(3)4)19-12-8-6-10-17(19)15(2)23-29/h5-12,14-15H,13H2,1-4H3
InChIKeyJSPWDARTGYRNLY-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.48
Rot. Bonds8

About N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide

N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide (PubChem CID 91043530) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide
PubChem CID91043530
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide
SMILESCC(N=O)c1ccccc1N(C(=O)CC(=O)N(C)C)c1ccccc1C(C)N=O
InChIInChI=1S/C21H24N4O4/c1-14(22-28)16-9-5-7-11-18(16)25(21(27)13-20(26)24(3)4)19-12-8-6-10-17(19)15(2)23-29/h5-12,14-15H,13H2,1-4H3
InChIKeyJSPWDARTGYRNLY-UHFFFAOYSA-N
XLogP4.48
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-nitrosoethyl)phenol
CID 54318967
N,N-dimethyl-3-(1-phenylpropan-2-ylamino)propanamide
CID 63011400
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CID 47377414
2-[1-(2-bromophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214650
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81380915
N,N-dimethyl-2-[2-(3-methylbutylcarbamoylamino)phenyl]acetamide
CID 60576974
2-[2-[1-(2-bromophenyl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 60577056
2-[1-(2-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214134
2-[[(butan-2-ylamino)-(1-naphthalen-1-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038035
N-(2-butan-2-ylphenyl)-2-chloro-N-(2-chloroacetyl)acetamide
CID 3659695
3-amino-N-methyl-N-(2-propan-2-ylphenyl)propanamide
CID 28795019
(3R)-3-hydroxy-N,N-dimethyl-3-thiophen-2-ylpropanamide
CID 141411439

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide?
The IUPAC name of N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide (CID 91043530) is N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide.
What is the SMILES notation for N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide?
The canonical SMILES for N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide is CC(N=O)c1ccccc1N(C(=O)CC(=O)N(C)C)c1ccccc1C(C)N=O.
What is the InChIKey of N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide?
The InChIKey is JSPWDARTGYRNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14(22-28)16-9-5-7-11-18(16)25(21(27)13-20(26)24(3)4)19-12-8-6-10-17(19)15(2)23-29/h5-12,14-15H,13H2,1-4H3.
What are the key properties of N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide?
N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide has a molecular weight of 396.45 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N',N'-bis[2-(1-nitrosoethyl)phenyl]propanediamide is sourced from PubChem (CID 91043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).