1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C19H31N5O3 — CID 111542194

IUPAC1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H31N5O3/c1-15(2)23-11-8-17(9-12-23)22-19(20-10-13-27-3)21-14-16-4-6-18(7-5-16)24(25)26/h4-7,15,17H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyZTNXAOQPLWELQY-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.15
Rot. Bonds8

About 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111542194) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111542194
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H31N5O3/c1-15(2)23-11-8-17(9-12-23)22-19(20-10-13-27-3)21-14-16-4-6-18(7-5-16)24(25)26/h4-7,15,17H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyZTNXAOQPLWELQY-UHFFFAOYSA-N
XLogP2.15
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111491618
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111841258

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111542194) is 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ZTNXAOQPLWELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-15(2)23-11-8-17(9-12-23)22-19(20-10-13-27-3)21-14-16-4-6-18(7-5-16)24(25)26/h4-7,15,17H,8-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 377.49 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111542194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).