2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C19H28ClN3O3 — CID 72711490

IUPAC2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-25-17-9-3-2-7-15(17)10-12-20-11-4-5-13-22-18(23)16-8-6-14-21(16)19(22)24;/h2-3,7,9,16,20H,4-6,8,10-14H2,1H3;1H
InChIKeyHXNFLVHYONXSJU-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.46
Rot. Bonds9

About 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711490) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711490
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-25-17-9-3-2-7-15(17)10-12-20-11-4-5-13-22-18(23)16-8-6-14-21(16)19(22)24;/h2-3,7,9,16,20H,4-6,8,10-14H2,1H3;1H
InChIKeyHXNFLVHYONXSJU-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711490) is 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is COc1ccccc1CCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is HXNFLVHYONXSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-25-17-9-3-2-7-15(17)10-12-20-11-4-5-13-22-18(23)16-8-6-14-21(16)19(22)24;/h2-3,7,9,16,20H,4-6,8,10-14H2,1H3;1H.
What are the key properties of 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyphenyl)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).