ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate

C18H22N4O5 — CID 59285985

IUPACethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1
InChIInChI=1S/C18H22N4O5/c1-2-26-15(23)8-5-9-27-14-7-4-3-6-11(14)13-10-12(16(19)24)17(21-13)22-18(20)25/h3-4,6-7,10,21H,2,5,8-9H2,1H3,(H2,19,24)(H3,20,22,25)
InChIKeyOWXKPJGJWDZCSX-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.99
Rot. Bonds9

About ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate

ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate (PubChem CID 59285985) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate
PubChem CID59285985
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1
InChIInChI=1S/C18H22N4O5/c1-2-26-15(23)8-5-9-27-14-7-4-3-6-11(14)13-10-12(16(19)24)17(21-13)22-18(20)25/h3-4,6-7,10,21H,2,5,8-9H2,1H3,(H2,19,24)(H3,20,22,25)
InChIKeyOWXKPJGJWDZCSX-UHFFFAOYSA-N
XLogP1.99
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate (CID 59285985) is ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1.
What is the InChIKey of ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate?
The InChIKey is OWXKPJGJWDZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-2-26-15(23)8-5-9-27-14-7-4-3-6-11(14)13-10-12(16(19)24)17(21-13)22-18(20)25/h3-4,6-7,10,21H,2,5,8-9H2,1H3,(H2,19,24)(H3,20,22,25).
What are the key properties of ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate?
ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate has a molecular weight of 374.40 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]phenoxy]butanoate is sourced from PubChem (CID 59285985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).