4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride

C13H20ClN5O2 — CID 135875121

IUPAC4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(/N=C(\N)NC(N)=O)cc1.Cl
InChIInChI=1S/C13H19N5O2.ClH/c1-3-18(4-2)11(19)9-5-7-10(8-6-9)16-12(14)17-13(15)20;/h5-8H,3-4H2,1-2H3,(H5,14,15,16,17,20);1H
InChIKeySPFXMBHCVHSTJN-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.20
Rot. Bonds4

About 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride

4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride (PubChem CID 135875121) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride
PubChem CID135875121
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Name4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(/N=C(\N)NC(N)=O)cc1.Cl
InChIInChI=1S/C13H19N5O2.ClH/c1-3-18(4-2)11(19)9-5-7-10(8-6-9)16-12(14)17-13(15)20;/h5-8H,3-4H2,1-2H3,(H5,14,15,16,17,20);1H
InChIKeySPFXMBHCVHSTJN-UHFFFAOYSA-N
XLogP1.20
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
4-[(2-aminoacetyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119268389
1-N-(2-amino-2-methylpropyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide;hydrochloride
CID 119629402
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
4-(2-aminoethylsulfamoyl)-N,N-diethylbenzamide;hydrochloride
CID 119960282
N,N-diethyl-4-(methoxysulfamoyl)benzamide
CID 47051185
4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
4-amino-N-ethyl-N-(2-methylpropyl)benzamide;hydrochloride
CID 119732301
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
2-amino-N-[4-(diethylcarbamoyl)phenyl]butanediamide;hydrochloride
CID 119955979
[4-(diethylcarbamoyl)phenyl]-trimethylazanium
CID 122214787
4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009098

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride?
The IUPAC name of 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride (CID 135875121) is 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1ccc(/N=C(\N)NC(N)=O)cc1.Cl.
What is the InChIKey of 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride?
The InChIKey is SPFXMBHCVHSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.ClH/c1-3-18(4-2)11(19)9-5-7-10(8-6-9)16-12(14)17-13(15)20;/h5-8H,3-4H2,1-2H3,(H5,14,15,16,17,20);1H.
What are the key properties of 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride?
4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 135875121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).