1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H33N5O4 — CID 111643010

IUPAC1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O4/c1-2-21-20(23-10-5-13-29-16-17-8-14-28-15-9-17)24-12-11-22-18-6-3-4-7-19(18)25(26)27/h3-4,6-7,17,22H,2,5,8-16H2,1H3,(H2,21,23,24)
InChIKeySEIHUCGNXUIDDQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.40
Rot. Bonds12

About 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643010) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643010
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Name1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O4/c1-2-21-20(23-10-5-13-29-16-17-8-14-28-15-9-17)24-12-11-22-18-6-3-4-7-19(18)25(26)27/h3-4,6-7,17,22H,2,5,8-16H2,1H3,(H2,21,23,24)
InChIKeySEIHUCGNXUIDDQ-UHFFFAOYSA-N
XLogP2.40
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111643030
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111391363
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643010) is 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOCC1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is SEIHUCGNXUIDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-2-21-20(23-10-5-13-29-16-17-8-14-28-15-9-17)24-12-11-22-18-6-3-4-7-19(18)25(26)27/h3-4,6-7,17,22H,2,5,8-16H2,1H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 407.52 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).