4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide

C17H27N7O2 — CID 145139195

IUPAC4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
SMILESCN1CCN(C(=O)C(CN)NC(=O)c2ccc(N(N)/C=C\N)cc2)CC1
InChIInChI=1S/C17H27N7O2/c1-22-8-10-23(11-9-22)17(26)15(12-19)21-16(25)13-2-4-14(5-3-13)24(20)7-6-18/h2-7,15H,8-12,18-20H2,1H3,(H,21,25)/b7-6-
InChIKeyYFDKWXYIUUFGLE-SREVYHEPSA-N
MW361.45 g/mol
LogP-1.37
Rot. Bonds6

About 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 145139195) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
PubChem CID145139195
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
SMILESCN1CCN(C(=O)C(CN)NC(=O)c2ccc(N(N)/C=C\N)cc2)CC1
InChIInChI=1S/C17H27N7O2/c1-22-8-10-23(11-9-22)17(26)15(12-19)21-16(25)13-2-4-14(5-3-13)24(20)7-6-18/h2-7,15H,8-12,18-20H2,1H3,(H,21,25)/b7-6-
InChIKeyYFDKWXYIUUFGLE-SREVYHEPSA-N
XLogP-1.37
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 5-1.37
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-[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-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
CID 145139063
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]benzoic acid
CID 145139232
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 155104897
3,4-dimethoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 110285675
3-fluoro-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 110285662
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351388
5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 135367028
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 170177503

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide (CID 145139195) is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide is CN1CCN(C(=O)C(CN)NC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.
What is the InChIKey of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is YFDKWXYIUUFGLE-SREVYHEPSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-22-8-10-23(11-9-22)17(26)15(12-19)21-16(25)13-2-4-14(5-3-13)24(20)7-6-18/h2-7,15H,8-12,18-20H2,1H3,(H,21,25)/b7-6-.
What are the key properties of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide?
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 361.45 g/mol, XLogP of -1.37, 6 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-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 145139195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).