2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide

C30H43N5O4 — CID 54426602

IUPAC2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CCCOc1cccc(CN2CCCC2)c1)NCCCOc1cccc(CN2CCCC2)c1
InChIInChI=1S/C30H43N5O4/c36-35(37)25-30(31-13-7-19-38-28-11-5-9-26(21-28)23-33-15-1-2-16-33)32-14-8-20-39-29-12-6-10-27(22-29)24-34-17-3-4-18-34/h5-6,9-12,21-22H,1-4,7-8,13-20,23-25H2,(H,31,32)
InChIKeyWENNTSRBEVDRGE-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.38
Rot. Bonds16

About 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide

2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide (PubChem CID 54426602) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide.

Molecular Properties

Compound Name2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
PubChem CID54426602
Molecular FormulaC30H43N5O4
Molecular Weight537.71 g/mol
Exact Mass537.33
IUPAC Name2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CCCOc1cccc(CN2CCCC2)c1)NCCCOc1cccc(CN2CCCC2)c1
InChIInChI=1S/C30H43N5O4/c36-35(37)25-30(31-13-7-19-38-28-11-5-9-26(21-28)23-33-15-1-2-16-33)32-14-8-20-39-29-12-6-10-27(22-29)24-34-17-3-4-18-34/h5-6,9-12,21-22H,1-4,7-8,13-20,23-25H2,(H,31,32)
InChIKeyWENNTSRBEVDRGE-UHFFFAOYSA-N
XLogP4.38
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54342618
N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54380538
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The IUPAC name of 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide (CID 54426602) is 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide.
What is the SMILES notation for 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The canonical SMILES for 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide is O=[N+]([O-])C/C(=N\CCCOc1cccc(CN2CCCC2)c1)NCCCOc1cccc(CN2CCCC2)c1.
What is the InChIKey of 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The InChIKey is WENNTSRBEVDRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c36-35(37)25-30(31-13-7-19-38-28-11-5-9-26(21-28)23-33-15-1-2-16-33)32-14-8-20-39-29-12-6-10-27(22-29)24-34-17-3-4-18-34/h5-6,9-12,21-22H,1-4,7-8,13-20,23-25H2,(H,31,32).
What are the key properties of 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide has a molecular weight of 537.71 g/mol, XLogP of 4.38, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide is sourced from PubChem (CID 54426602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).