N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide

C22H33N3O3 — CID 68578480

IUPACN-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
SMILESCN(C)/C=N/C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C22H33N3O3/c1-24(2)18-23-21(26)22(10-16-27-17-11-22)19-6-8-20(9-7-19)28-15-5-14-25-12-3-4-13-25/h6-9,18H,3-5,10-17H2,1-2H3/b23-18+
InChIKeyGCFOTEQSOJNWNC-PTGBLXJZSA-N
MW387.52 g/mol
LogP2.72
Rot. Bonds8

About N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide

N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (PubChem CID 68578480) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
PubChem CID68578480
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
SMILESCN(C)/C=N/C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C22H33N3O3/c1-24(2)18-23-21(26)22(10-16-27-17-11-22)19-6-8-20(9-7-19)28-15-5-14-25-12-3-4-13-25/h6-9,18H,3-5,10-17H2,1-2H3/b23-18+
InChIKeyGCFOTEQSOJNWNC-PTGBLXJZSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
CID 68579025
N-cyclopentyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68577879
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
CID 68578687
(Z)-3-[1-[methyl-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]amino]ethenylimino]prop-1-en-1-amine
CID 173480711
methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
CID 143132653
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
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
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (CID 68578480) is N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is CN(C)/C=N/C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The InChIKey is GCFOTEQSOJNWNC-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-24(2)18-23-21(26)22(10-16-27-17-11-22)19-6-8-20(9-7-19)28-15-5-14-25-12-3-4-13-25/h6-9,18H,3-5,10-17H2,1-2H3/b23-18+.
What are the key properties of N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 68578480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).