3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane

C18H30N4 — CID 57111943

IUPAC3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
SMILESCC1CN2CCNC(C)C(c3ccccc3)N(CCN1)CC2
InChIInChI=1S/C18H30N4/c1-15-14-21-10-8-20-16(2)18(17-6-4-3-5-7-17)22(13-12-21)11-9-19-15/h3-7,15-16,18-20H,8-14H2,1-2H3
InChIKeyRVWKUFRHCCEQGK-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.32
Rot. Bonds1

About 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane

3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane (PubChem CID 57111943) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane.

Molecular Properties

Compound Name3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
PubChem CID57111943
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
SMILESCC1CN2CCNC(C)C(c3ccccc3)N(CCN1)CC2
InChIInChI=1S/C18H30N4/c1-15-14-21-10-8-20-16(2)18(17-6-4-3-5-7-17)22(13-12-21)11-9-19-15/h3-7,15-16,18-20H,8-14H2,1-2H3
InChIKeyRVWKUFRHCCEQGK-UHFFFAOYSA-N
XLogP1.32
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-methyl-2,3-diphenylpiperazine
CID 141484879
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
1-chloro-4-(3-methylpiperazin-1-yl)phthalazine
CID 76610680
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
1-(1,3-dimethylpiperidin-4-yl)-3-phenylpiperazine
CID 114506163
1-chloro-3-phenylpiperazine
CID 18428014
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The IUPAC name of 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane (CID 57111943) is 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane.
What is the SMILES notation for 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The canonical SMILES for 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane is CC1CN2CCNC(C)C(c3ccccc3)N(CCN1)CC2.
What is the InChIKey of 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
The InChIKey is RVWKUFRHCCEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-15-14-21-10-8-20-16(2)18(17-6-4-3-5-7-17)22(13-12-21)11-9-19-15/h3-7,15-16,18-20H,8-14H2,1-2H3.
What are the key properties of 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane?
3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane has a molecular weight of 302.47 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-2-phenyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane is sourced from PubChem (CID 57111943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).