1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C18H31N5O — CID 71872008

IUPAC1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCn1ccnc1CN1CC(C)C(N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C18H31N5O/c1-4-21-9-6-19-18(21)14-20-12-15(2)17(13-20)23-8-5-7-22(10-11-23)16(3)24/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3
InChIKeyKERZXEVSHJVHIT-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.28
Rot. Bonds4

About 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71872008) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71872008
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCn1ccnc1CN1CC(C)C(N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C18H31N5O/c1-4-21-9-6-19-18(21)14-20-12-15(2)17(13-20)23-8-5-7-22(10-11-23)16(3)24/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3
InChIKeyKERZXEVSHJVHIT-UHFFFAOYSA-N
XLogP1.28
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71872008) is 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CCn1ccnc1CN1CC(C)C(N2CCCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KERZXEVSHJVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-4-21-9-6-19-18(21)14-20-12-15(2)17(13-20)23-8-5-7-22(10-11-23)16(3)24/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3.
What are the key properties of 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(1-ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71872008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).