N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine

C18H31N5O — CID 177057343

IUPACN-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine
SMILESCCCCCCOCCCNCCC(n1ccnc1)n1ccnc1
InChIInChI=1S/C18H31N5O/c1-2-3-4-5-14-24-15-6-8-19-9-7-18(22-12-10-20-16-22)23-13-11-21-17-23/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyCFOFRQQOAVFXMK-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.09
Rot. Bonds14

About N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine

N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine (PubChem CID 177057343) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine
PubChem CID177057343
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine
SMILESCCCCCCOCCCNCCC(n1ccnc1)n1ccnc1
InChIInChI=1S/C18H31N5O/c1-2-3-4-5-14-24-15-6-8-19-9-7-18(22-12-10-20-16-22)23-13-11-21-17-23/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyCFOFRQQOAVFXMK-UHFFFAOYSA-N
XLogP3.09
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-di(imidazol-1-yl)-N-(3-octoxypropyl)propan-1-amine
CID 177057356
1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
CID 101426270
3-hexoxy-N-propylpropan-1-amine
CID 62456253
1-docosan-5-ylimidazole
CID 135305816
3-pentoxy-N-propylpropan-1-amine
CID 62451352
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
1-octadecan-4-ylimidazole
CID 174516132
1-(dodecoxymethyl)imidazole
CID 102264585
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
5-pentoxy-N-propylpentan-1-amine
CID 62451179
formic acid;1-octan-2-ylimidazole
CID 175596795
2-octadecoxy-N-(2-octadecoxyethyl)ethanamine;hydrochloride
CID 175378194

Frequently Asked Questions

What is the IUPAC name of N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine?
The IUPAC name of N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine (CID 177057343) is N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine?
The canonical SMILES for N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine is CCCCCCOCCCNCCC(n1ccnc1)n1ccnc1.
What is the InChIKey of N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine?
The InChIKey is CFOFRQQOAVFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-2-3-4-5-14-24-15-6-8-19-9-7-18(22-12-10-20-16-22)23-13-11-21-17-23/h10-13,16-19H,2-9,14-15H2,1H3.
What are the key properties of N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine?
N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine has a molecular weight of 333.48 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hexoxypropyl)-3,3-di(imidazol-1-yl)propan-1-amine is sourced from PubChem (CID 177057343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).