ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H29N5O5 — CID 111491618

IUPACethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)CC1
InChIInChI=1S/C19H29N5O5/c1-3-29-19(25)23-11-8-16(9-12-23)22-18(20-10-13-28-2)21-14-15-4-6-17(7-5-15)24(26)27/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyQGQQMZUNUHXZCX-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.90
Rot. Bonds8

About ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111491618) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111491618
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Nameethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)CC1
InChIInChI=1S/C19H29N5O5/c1-3-29-19(25)23-11-8-16(9-12-23)22-18(20-10-13-28-2)21-14-15-4-6-17(7-5-15)24(26)27/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyQGQQMZUNUHXZCX-UHFFFAOYSA-N
XLogP1.90
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111542194
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111491618) is ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)CC1.
What is the InChIKey of ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QGQQMZUNUHXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-3-29-19(25)23-11-8-16(9-12-23)22-18(20-10-13-28-2)21-14-15-4-6-17(7-5-15)24(26)27/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111491618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).