(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide

C18H21N7O5 — CID 89335439

IUPAC(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide
SMILESCOc1ccc(N(N)C(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC
InChIInChI=1S/C18H21N7O5/c1-29-15-9-8-14(11-16(15)30-2)24(20)18(27)23(19)13-6-3-12(4-7-13)5-10-17(26)25(21)22-28/h3-11H,19-21H2,1-2H3/b10-5+
InChIKeyJAFPULGBLIOHGX-BJMVGYQFSA-N
MW415.41 g/mol
LogP1.28
Rot. Bonds7

About (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide

(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide (PubChem CID 89335439) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide
PubChem CID89335439
Molecular FormulaC18H21N7O5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide
SMILESCOc1ccc(N(N)C(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC
InChIInChI=1S/C18H21N7O5/c1-29-15-9-8-14(11-16(15)30-2)24(20)18(27)23(19)13-6-3-12(4-7-13)5-10-17(26)25(21)22-28/h3-11H,19-21H2,1-2H3/b10-5+
InChIKeyJAFPULGBLIOHGX-BJMVGYQFSA-N
XLogP1.28
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide
CID 89335406
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-3-(3-amino-4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 39244350
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-N-hydroxy-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 66561051
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(E)-3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
CID 11068279
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
(E)-N'-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enimidamide
CID 59789825

Frequently Asked Questions

What is the IUPAC name of (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide?
The IUPAC name of (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide (CID 89335439) is (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide.
What is the SMILES notation for (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide?
The canonical SMILES for (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide is COc1ccc(N(N)C(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC.
What is the InChIKey of (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide?
The InChIKey is JAFPULGBLIOHGX-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H21N7O5/c1-29-15-9-8-14(11-16(15)30-2)24(20)18(27)23(19)13-6-3-12(4-7-13)5-10-17(26)25(21)22-28/h3-11H,19-21H2,1-2H3/b10-5+.
What are the key properties of (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide?
(E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide has a molecular weight of 415.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-amino-3-[4-[amino-[amino-(3,4-dimethoxyphenyl)carbamoyl]amino]phenyl]-N-nitrosoprop-2-enamide is sourced from PubChem (CID 89335439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).