2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C21H34N6O3 — CID 110021145

IUPAC2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H34N6O3/c1-5-17(4)24-21(22-14-18-6-8-19(9-7-18)27(29)30)26-12-10-25(11-13-26)15-20(28)23-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyWQLZHASOWDKLLS-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.98
Rot. Bonds8

About 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 110021145) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID110021145
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H34N6O3/c1-5-17(4)24-21(22-14-18-6-8-19(9-7-18)27(29)30)26-12-10-25(11-13-26)15-20(28)23-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyWQLZHASOWDKLLS-UHFFFAOYSA-N
XLogP1.98
TPSA103.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110021163
2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 110021303
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110021264
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111492020

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 110021145) is 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WQLZHASOWDKLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-5-17(4)24-21(22-14-18-6-8-19(9-7-18)27(29)30)26-12-10-25(11-13-26)15-20(28)23-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,24)(H,23,28).
What are the key properties of 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 418.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 110021145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).