methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate

C20H29N3O3 — CID 143132653

IUPACmethanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
SMILES[H]/N=C(\O/C=N/[H])C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C20H29N3O3/c21-16-26-19(22)20(8-14-24-15-9-20)17-4-6-18(7-5-17)25-13-3-12-23-10-1-2-11-23/h4-7,16,21-22H,1-3,8-15H2/b21-16+,22-19-
InChIKeyCFULKKCQXUAMON-FAYYNAPHSA-N
MW359.47 g/mol
LogP3.20
Rot. Bonds8

About methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate

methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate (PubChem CID 143132653) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate.

Molecular Properties

Compound Namemethanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
PubChem CID143132653
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
SMILES[H]/N=C(\O/C=N/[H])C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C20H29N3O3/c21-16-26-19(22)20(8-14-24-15-9-20)17-4-6-18(7-5-17)25-13-3-12-23-10-1-2-11-23/h4-7,16,21-22H,1-3,8-15H2/b21-16+,22-19-
InChIKeyCFULKKCQXUAMON-FAYYNAPHSA-N
XLogP3.20
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.20
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'}

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Related Compounds

N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
N-cyclopentyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68577879
guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
CID 68578687
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
CID 68579025
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate?
The IUPAC name of methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate (CID 143132653) is methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate.
What is the SMILES notation for methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate?
The canonical SMILES for methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate is [H]/N=C(\O/C=N/[H])C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate?
The InChIKey is CFULKKCQXUAMON-FAYYNAPHSA-N. The full InChI is InChI=1S/C20H29N3O3/c21-16-26-19(22)20(8-14-24-15-9-20)17-4-6-18(7-5-17)25-13-3-12-23-10-1-2-11-23/h4-7,16,21-22H,1-3,8-15H2/b21-16+,22-19-.
What are the key properties of methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate?
methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate has a molecular weight of 359.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate is sourced from PubChem (CID 143132653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).