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

C21H35N5O3 — CID 111317852

IUPAC1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H35N5O3/c1-4-29-15-5-12-22-21(24-19-10-13-25(14-11-19)17(2)3)23-16-18-6-8-20(9-7-18)26(27)28/h6-9,17,19H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyWJSMQVUINUQXJN-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.93
Rot. Bonds10

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

1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317852) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317852
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H35N5O3/c1-4-29-15-5-12-22-21(24-19-10-13-25(14-11-19)17(2)3)23-16-18-6-8-20(9-7-18)26(27)28/h6-9,17,19H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyWJSMQVUINUQXJN-UHFFFAOYSA-N
XLogP2.93
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.93
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-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111542194
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111491618
1-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111261721
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763730
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111008099

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317852) is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is WJSMQVUINUQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-4-29-15-5-12-22-21(24-19-10-13-25(14-11-19)17(2)3)23-16-18-6-8-20(9-7-18)26(27)28/h6-9,17,19H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 405.54 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).