4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide

C23H29N5O3 — CID 60510436

IUPAC4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-26-11-13-27(14-12-26)16-17-3-6-20(7-4-17)25-23(29)18-5-10-21(24-19-8-9-19)22(15-18)28(30)31/h3-7,10,15,19,24H,2,8-9,11-14,16H2,1H3,(H,25,29)
InChIKeyNSHCEQWRGSENDI-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.56
Rot. Bonds8

About 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide (PubChem CID 60510436) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
PubChem CID60510436
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-26-11-13-27(14-12-26)16-17-3-6-20(7-4-17)25-23(29)18-5-10-21(24-19-8-9-19)22(15-18)28(30)31/h3-7,10,15,19,24H,2,8-9,11-14,16H2,1H3,(H,25,29)
InChIKeyNSHCEQWRGSENDI-UHFFFAOYSA-N
XLogP3.56
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.56
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

3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
CID 46413061
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 41388340
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
3-(cyclopropylcarbamoylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 55911957

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide (CID 60510436) is 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide?
The InChIKey is NSHCEQWRGSENDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-26-11-13-27(14-12-26)16-17-3-6-20(7-4-17)25-23(29)18-5-10-21(24-19-8-9-19)22(15-18)28(30)31/h3-7,10,15,19,24H,2,8-9,11-14,16H2,1H3,(H,25,29).
What are the key properties of 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide has a molecular weight of 423.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 60510436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).