4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine

C30H49N7O2 — CID 145139202

IUPAC4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine
SMILESCC.CCCN.Cc1ccc(C2CC2)cc1.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C15H22N6O2.C10H12.C3H9N.C2H6/c16-5-8-21(17)13-3-1-12(2-4-13)15(23)19-11-14(22)20-9-6-18-7-10-20;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-2/h1-5,8,18H,6-7,9-11,16-17H2,(H,19,23);2-5,10H,6-7H2,1H3;2-4H2,1H3;1-2H3/b8-5-;;;
InChIKeyCFZGTPGXIVNRCP-BTVBEFJJSA-N
MW539.77 g/mol
LogP3.21
Rot. Bonds7

About 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine

4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine (PubChem CID 145139202) has the molecular formula C30H49N7O2 and a molecular weight of 539.77 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine.

Molecular Properties

Compound Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine
PubChem CID145139202
Molecular FormulaC30H49N7O2
Molecular Weight539.77 g/mol
Exact Mass539.39
IUPAC Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine
SMILESCC.CCCN.Cc1ccc(C2CC2)cc1.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C15H22N6O2.C10H12.C3H9N.C2H6/c16-5-8-21(17)13-3-1-12(2-4-13)15(23)19-11-14(22)20-9-6-18-7-10-20;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-2/h1-5,8,18H,6-7,9-11,16-17H2,(H,19,23);2-5,10H,6-7H2,1H3;2-4H2,1H3;1-2H3/b8-5-;;;
InChIKeyCFZGTPGXIVNRCP-BTVBEFJJSA-N
XLogP3.21
TPSA142.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.77
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
CID 145139063
1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine
CID 145139175
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol
CID 145139213
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]benzamide
CID 145139086
N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 43391737
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708769
4-fluoro-3-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 63213553
1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
CID 145307869
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
CID 145139195
3-fluoro-5-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 115736842
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
CID 145139153

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine?
The IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine (CID 145139202) is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine.
What is the SMILES notation for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine?
The canonical SMILES for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine is CC.CCCN.Cc1ccc(C2CC2)cc1.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine?
The InChIKey is CFZGTPGXIVNRCP-BTVBEFJJSA-N. The full InChI is InChI=1S/C15H22N6O2.C10H12.C3H9N.C2H6/c16-5-8-21(17)13-3-1-12(2-4-13)15(23)19-11-14(22)20-9-6-18-7-10-20;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-2/h1-5,8,18H,6-7,9-11,16-17H2,(H,19,23);2-5,10H,6-7H2,1H3;2-4H2,1H3;1-2H3/b8-5-;;;.
What are the key properties of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine?
4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine has a molecular weight of 539.77 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine is sourced from PubChem (CID 145139202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).