(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C13H20ClN3O2 — CID 56813472

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1
InChIInChI=1S/C13H20ClN3O2/c1-19-8-7-16-3-2-4-17(6-5-16)13(18)12-9-11(14)10-15-12/h9-10,15H,2-8H2,1H3
InChIKeyRIFODJXPBBSSRF-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.46
Rot. Bonds4

About (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56813472) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56813472
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1
InChIInChI=1S/C13H20ClN3O2/c1-19-8-7-16-3-2-4-17(6-5-16)13(18)12-9-11(14)10-15-12/h9-10,15H,2-8H2,1H3
InChIKeyRIFODJXPBBSSRF-UHFFFAOYSA-N
XLogP1.46
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 56813472) is (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RIFODJXPBBSSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-19-8-7-16-3-2-4-17(6-5-16)13(18)12-9-11(14)10-15-12/h9-10,15H,2-8H2,1H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 285.77 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56813472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).