4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine

C16H26N4 — CID 63151728

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
SMILESCCNc1cc(CN2CCCN3CCCC3C2)ccn1
InChIInChI=1S/C16H26N4/c1-2-17-16-11-14(6-7-18-16)12-19-8-4-10-20-9-3-5-15(20)13-19/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H,17,18)
InChIKeyJXMPCBOIEWMGFN-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.18
Rot. Bonds4

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine (PubChem CID 63151728) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
PubChem CID63151728
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
SMILESCCNc1cc(CN2CCCN3CCCC3C2)ccn1
InChIInChI=1S/C16H26N4/c1-2-17-16-11-14(6-7-18-16)12-19-8-4-10-20-9-3-5-15(20)13-19/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H,17,18)
InChIKeyJXMPCBOIEWMGFN-UHFFFAOYSA-N
XLogP2.18
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine (CID 63151728) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine is CCNc1cc(CN2CCCN3CCCC3C2)ccn1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine?
The InChIKey is JXMPCBOIEWMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-17-16-11-14(6-7-18-16)12-19-8-4-10-20-9-3-5-15(20)13-19/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H,17,18).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine has a molecular weight of 274.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine is sourced from PubChem (CID 63151728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).