N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide

C22H29N5O3 — CID 55839436

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3NC)cc2)CC1
InChIInChI=1S/C22H29N5O3/c1-3-25-10-12-26(13-11-25)16-18-6-4-17(5-7-18)15-24-22(28)20-14-19(27(29)30)8-9-21(20)23-2/h4-9,14,23H,3,10-13,15-16H2,1-2H3,(H,24,28)
InChIKeyCDWWUPCBIPSFQJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.70
Rot. Bonds8

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 55839436) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID55839436
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3NC)cc2)CC1
InChIInChI=1S/C22H29N5O3/c1-3-25-10-12-26(13-11-25)16-18-6-4-17(5-7-18)15-24-22(28)20-14-19(27(29)30)8-9-21(20)23-2/h4-9,14,23H,3,10-13,15-16H2,1-2H3,(H,24,28)
InChIKeyCDWWUPCBIPSFQJ-UHFFFAOYSA-N
XLogP2.70
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.70
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'}

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Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
CID 60622884
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17486644
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
N-[(1-ethylcyclobutyl)methyl]-2-(methylamino)-5-nitrobenzamide
CID 103741365
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 55746600
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55549057
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide (CID 55839436) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is CCN1CCN(Cc2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3NC)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is CDWWUPCBIPSFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-25-10-12-26(13-11-25)16-18-6-4-17(5-7-18)15-24-22(28)20-14-19(27(29)30)8-9-21(20)23-2/h4-9,14,23H,3,10-13,15-16H2,1-2H3,(H,24,28).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 411.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 55839436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).