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

C19H38N4 — CID 130220103

IUPAC1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
SMILESCC(C)N1CCCN(C[C@@H](C)N2CCC(N3CCCC3)C2)CC1
InChIInChI=1S/C19H38N4/c1-17(2)21-11-6-8-20(13-14-21)15-18(3)23-12-7-19(16-23)22-9-4-5-10-22/h17-19H,4-16H2,1-3H3/t18-,19?/m1/s1
InChIKeyBBBIAXFPLNWEQT-MRTLOADZSA-N
MW322.54 g/mol
LogP1.96
Rot. Bonds5

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

1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane (PubChem CID 130220103) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
PubChem CID130220103
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane
SMILESCC(C)N1CCCN(C[C@@H](C)N2CCC(N3CCCC3)C2)CC1
InChIInChI=1S/C19H38N4/c1-17(2)21-11-6-8-20(13-14-21)15-18(3)23-12-7-19(16-23)22-9-4-5-10-22/h17-19H,4-16H2,1-3H3/t18-,19?/m1/s1
InChIKeyBBBIAXFPLNWEQT-MRTLOADZSA-N
XLogP1.96
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The IUPAC name of 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane (CID 130220103) is 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The canonical SMILES for 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane is CC(C)N1CCCN(C[C@@H](C)N2CCC(N3CCCC3)C2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
The InChIKey is BBBIAXFPLNWEQT-MRTLOADZSA-N. The full InChI is InChI=1S/C19H38N4/c1-17(2)21-11-6-8-20(13-14-21)15-18(3)23-12-7-19(16-23)22-9-4-5-10-22/h17-19H,4-16H2,1-3H3/t18-,19?/m1/s1.
What are the key properties of 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane?
1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane has a molecular weight of 322.54 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[(2R)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propyl]-1,4-diazepane is sourced from PubChem (CID 130220103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).