1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine

C21H25F2N5O2 — CID 19101697

IUPAC1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine
SMILESCN1CCN(c2c(F)c(NCc3ccccc3)c([N+](=O)[O-])c(NC3CC3)c2F)CC1
InChIInChI=1S/C21H25F2N5O2/c1-26-9-11-27(12-10-26)20-16(22)18(24-13-14-5-3-2-4-6-14)21(28(29)30)19(17(20)23)25-15-7-8-15/h2-6,15,24-25H,7-13H2,1H3
InChIKeyAXCQMAGHMKJFDY-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.81
Rot. Bonds7

About 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine

1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 19101697) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine
PubChem CID19101697
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine
SMILESCN1CCN(c2c(F)c(NCc3ccccc3)c([N+](=O)[O-])c(NC3CC3)c2F)CC1
InChIInChI=1S/C21H25F2N5O2/c1-26-9-11-27(12-10-26)20-16(22)18(24-13-14-5-3-2-4-6-14)21(28(29)30)19(17(20)23)25-15-7-8-15/h2-6,15,24-25H,7-13H2,1H3
InChIKeyAXCQMAGHMKJFDY-UHFFFAOYSA-N
XLogP3.81
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine with MolForge

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Related Compounds

3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
CID 89493370
N-benzyl-1-methyl-3,5-dinitropyrazol-4-amine
CID 15391301
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
CID 139501612
N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 2913057
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
CID 67008977

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine (CID 19101697) is 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine is CN1CCN(c2c(F)c(NCc3ccccc3)c([N+](=O)[O-])c(NC3CC3)c2F)CC1.
What is the InChIKey of 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is AXCQMAGHMKJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-26-9-11-27(12-10-26)20-16(22)18(24-13-14-5-3-2-4-6-14)21(28(29)30)19(17(20)23)25-15-7-8-15/h2-6,15,24-25H,7-13H2,1H3.
What are the key properties of 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine?
1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 417.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 19101697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).