4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane

C32H53N7O2 — CID 145139063

IUPAC4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
SMILESCCC.CCCN.CN1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Cc1ccc(C2CC2)cc1
InChIInChI=1S/C16H24N6O2.C10H12.C3H9N.C3H8/c1-20-8-10-21(11-9-20)15(23)12-19-16(24)13-2-4-14(5-3-13)22(18)7-6-17;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-3-2/h2-7H,8-12,17-18H2,1H3,(H,19,24);2-5,10H,6-7H2,1H3;2-4H2,1H3;3H2,1-2H3/b7-6-;;;
InChIKeyIMIXHSQHHFPGHH-YYFHNNNUSA-N
MW567.82 g/mol
LogP3.94
Rot. Bonds7

About 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane (PubChem CID 145139063) has the molecular formula C32H53N7O2 and a molecular weight of 567.82 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane.

Molecular Properties

Compound Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
PubChem CID145139063
Molecular FormulaC32H53N7O2
Molecular Weight567.82 g/mol
Exact Mass567.43
IUPAC Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
SMILESCCC.CCCN.CN1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Cc1ccc(C2CC2)cc1
InChIInChI=1S/C16H24N6O2.C10H12.C3H9N.C3H8/c1-20-8-10-21(11-9-20)15(23)12-19-16(24)13-2-4-14(5-3-13)22(18)7-6-17;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-3-2/h2-7H,8-12,17-18H2,1H3,(H,19,24);2-5,10H,6-7H2,1H3;2-4H2,1H3;3H2,1-2H3/b7-6-;;;
InChIKeyIMIXHSQHHFPGHH-YYFHNNNUSA-N
XLogP3.94
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.82
LogP ≤ 53.94
H-Bond Donors ≤ 54
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-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine
CID 145139202
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-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
CID 145139018
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
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
CID 145139195
1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
CID 145307869
N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 43391737
4-(diethylsulfamoyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 110429162
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
ethyl 4-[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9114290

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane?
The IUPAC name of 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) is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane.
What is the SMILES notation for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane?
The canonical SMILES for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane is CCC.CCCN.CN1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Cc1ccc(C2CC2)cc1.
What is the InChIKey of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane?
The InChIKey is IMIXHSQHHFPGHH-YYFHNNNUSA-N. The full InChI is InChI=1S/C16H24N6O2.C10H12.C3H9N.C3H8/c1-20-8-10-21(11-9-20)15(23)12-19-16(24)13-2-4-14(5-3-13)22(18)7-6-17;1-8-2-4-9(5-3-8)10-6-7-10;1-2-3-4;1-3-2/h2-7H,8-12,17-18H2,1H3,(H,19,24);2-5,10H,6-7H2,1H3;2-4H2,1H3;3H2,1-2H3/b7-6-;;;.
What are the key properties of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane?
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane has a molecular weight of 567.82 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 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-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane is sourced from PubChem (CID 145139063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).