2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide

C21H31N5O3 — CID 111843148

IUPAC2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2
InChIInChI=1S/C21H31N5O3/c1-21(2,3)25-19(27)13-23-20(24-18-11-15-4-7-16(18)10-15)22-12-14-5-8-17(9-6-14)26(28)29/h5-6,8-9,15-16,18H,4,7,10-13H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyPOCXJTMUSAXYLD-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.73
Rot. Bonds6

About 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111843148) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111843148
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2
InChIInChI=1S/C21H31N5O3/c1-21(2,3)25-19(27)13-23-20(24-18-11-15-4-7-16(18)10-15)22-12-14-5-8-17(9-6-14)26(28)29/h5-6,8-9,15-16,18H,4,7,10-13H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyPOCXJTMUSAXYLD-UHFFFAOYSA-N
XLogP2.73
TPSA108.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111495578
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754068
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769560
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide (CID 111843148) is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2.
What is the InChIKey of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is POCXJTMUSAXYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-21(2,3)25-19(27)13-23-20(24-18-11-15-4-7-16(18)10-15)22-12-14-5-8-17(9-6-14)26(28)29/h5-6,8-9,15-16,18H,4,7,10-13H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 401.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111843148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).