guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid

C21H34N4O5 — CID 68578687

IUPACguanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(OCCCN3CCCOCC3)cc2)CCOCC1.[H]N=C(N)N
InChIInChI=1S/C20H29NO5.CH5N3/c22-19(23)20(7-14-25-15-8-20)17-3-5-18(6-4-17)26-13-2-10-21-9-1-12-24-16-11-21;2-1(3)4/h3-6H,1-2,7-16H2,(H,22,23);(H5,2,3,4)
InChIKeyFCBZVCMGJDVFCZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.15
Rot. Bonds7

About guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid

guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid (PubChem CID 68578687) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Nameguanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
PubChem CID68578687
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Nameguanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(OCCCN3CCCOCC3)cc2)CCOCC1.[H]N=C(N)N
InChIInChI=1S/C20H29NO5.CH5N3/c22-19(23)20(7-14-25-15-8-20)17-3-5-18(6-4-17)26-13-2-10-21-9-1-12-24-16-11-21;2-1(3)4/h3-6H,1-2,7-16H2,(H,22,23);(H5,2,3,4)
InChIKeyFCBZVCMGJDVFCZ-UHFFFAOYSA-N
XLogP1.15
TPSA144.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.15
H-Bond Donors ≤ 54
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

4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-cyclopentyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68577879
azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
CID 68579025
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
CID 143132653
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
1-(4-fluorophenyl)-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclopentane-1-carboxamide
CID 100664752
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796

Frequently Asked Questions

What is the IUPAC name of guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid?
The IUPAC name of guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid (CID 68578687) is guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid is O=C(O)C1(c2ccc(OCCCN3CCCOCC3)cc2)CCOCC1.[H]N=C(N)N.
What is the InChIKey of guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid?
The InChIKey is FCBZVCMGJDVFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5.CH5N3/c22-19(23)20(7-14-25-15-8-20)17-3-5-18(6-4-17)26-13-2-10-21-9-1-12-24-16-11-21;2-1(3)4/h3-6H,1-2,7-16H2,(H,22,23);(H5,2,3,4).
What are the key properties of guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid?
guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 68578687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).