(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C15H25N3O2 — CID 96579257

IUPAC(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cn(CCCN[C@H]2CCOC3(CCOCC3)C2)cn1
InChIInChI=1S/C15H25N3O2/c1(7-18-8-6-16-13-18)5-17-14-2-9-20-15(12-14)3-10-19-11-4-15/h6,8,13-14,17H,1-5,7,9-12H2/t14-/m0/s1
InChIKeyGTAZQRIVXMZHSW-AWEZNQCLSA-N
MW279.38 g/mol
LogP1.59
Rot. Bonds5

About (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96579257) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96579257
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cn(CCCN[C@H]2CCOC3(CCOCC3)C2)cn1
InChIInChI=1S/C15H25N3O2/c1(7-18-8-6-16-13-18)5-17-14-2-9-20-15(12-14)3-10-19-11-4-15/h6,8,13-14,17H,1-5,7,9-12H2/t14-/m0/s1
InChIKeyGTAZQRIVXMZHSW-AWEZNQCLSA-N
XLogP1.59
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608
2,2-diethyl-N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 83033681
N-(2-imidazol-1-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895433
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769676
N-(3-morpholin-4-ylpropyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897668
N-(2-imidazol-1-ylethyl)oxetan-3-amine
CID 63623289
N-(1-imidazol-1-ylpropan-2-yl)-6-oxaspiro[4.5]decan-9-amine
CID 79895086
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 136559447
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-N',N'-diethylethane-1,2-diamine
CID 79898387
N-(4-imidazol-1-ylbutyl)-4,4-dimethylcycloheptan-1-amine
CID 65083611
(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576671

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96579257) is (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine is c1cn(CCCN[C@H]2CCOC3(CCOCC3)C2)cn1.
What is the InChIKey of (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is GTAZQRIVXMZHSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3O2/c1(7-18-8-6-16-13-18)5-17-14-2-9-20-15(12-14)3-10-19-11-4-15/h6,8,13-14,17H,1-5,7,9-12H2/t14-/m0/s1.
What are the key properties of (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 279.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).