(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate

C18H20N4O4 — CID 19787404

IUPAC(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate
SMILESCc1ccc(OOC(=O)C(C)NC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H20N4O4/c1-11-3-9-15(10-4-11)25-26-17(24)12(2)21-16(23)13-5-7-14(8-6-13)22-18(19)20/h3-10,12H,1-2H3,(H,21,23)(H4,19,20,22)
InChIKeyXTJCDXHSTCSGLV-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.56
Rot. Bonds6

About (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate

(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate (PubChem CID 19787404) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate
PubChem CID19787404
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate
SMILESCc1ccc(OOC(=O)C(C)NC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C18H20N4O4/c1-11-3-9-15(10-4-11)25-26-17(24)12(2)21-16(23)13-5-7-14(8-6-13)22-18(19)20/h3-10,12H,1-2H3,(H,21,23)(H4,19,20,22)
InChIKeyXTJCDXHSTCSGLV-UHFFFAOYSA-N
XLogP1.56
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
CID 122226545
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-(1-amino-1-oxopropan-2-yl)-4-phenoxybenzamide
CID 141018684
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-[N'-(4-tert-butylphenyl)carbamimidoyl]-4-methylbenzamide
CID 135440609

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate?
The IUPAC name of (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate (CID 19787404) is (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate.
What is the SMILES notation for (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate?
The canonical SMILES for (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate is Cc1ccc(OOC(=O)C(C)NC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate?
The InChIKey is XTJCDXHSTCSGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-3-9-15(10-4-11)25-26-17(24)12(2)21-16(23)13-5-7-14(8-6-13)22-18(19)20/h3-10,12H,1-2H3,(H,21,23)(H4,19,20,22).
What are the key properties of (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate?
(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate has a molecular weight of 356.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate is sourced from PubChem (CID 19787404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).