1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane

C17H34N4 — CID 134502084

IUPAC1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
SMILESC[C@H](CN1CCCN(C)CC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C17H34N4/c1-16(14-19-8-5-7-18(2)12-13-19)21-11-6-17(15-21)20-9-3-4-10-20/h16-17H,3-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyXPEREUZBYCDYEQ-TZHYSIJRSA-N
MW294.49 g/mol
LogP1.18
Rot. Bonds4

About 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane

1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane (PubChem CID 134502084) has the molecular formula C17H34N4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
PubChem CID134502084
Molecular FormulaC17H34N4
Molecular Weight294.49 g/mol
Exact Mass294.28
IUPAC Name1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
SMILESC[C@H](CN1CCCN(C)CC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C17H34N4/c1-16(14-19-8-5-7-18(2)12-13-19)21-11-6-17(15-21)20-9-3-4-10-20/h16-17H,3-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyXPEREUZBYCDYEQ-TZHYSIJRSA-N
XLogP1.18
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane (CID 134502084) is 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane is C[C@H](CN1CCCN(C)CC1)N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The InChIKey is XPEREUZBYCDYEQ-TZHYSIJRSA-N. The full InChI is InChI=1S/C17H34N4/c1-16(14-19-8-5-7-18(2)12-13-19)21-11-6-17(15-21)20-9-3-4-10-20/h16-17H,3-15H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane has a molecular weight of 294.49 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane is sourced from PubChem (CID 134502084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).