[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride

C17H21ClN4O4 — CID 135341012

IUPAC[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
SMILESCOC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc([NH3+])cn2C)c1.[Cl-]
InChIInChI=1S/C17H20N4O4.ClH/c1-21-10-12(18)8-14(21)17(24)20-13-5-3-4-11(6-13)7-15(22)19-9-16(23)25-2;/h3-6,8,10H,7,9,18H2,1-2H3,(H,19,22)(H,20,24);1H
InChIKeyHZKFXCAJJFOXKV-UHFFFAOYSA-N
MW380.83 g/mol
LogP-3.01
Rot. Bonds6

About [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride

[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride (PubChem CID 135341012) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride.

Molecular Properties

Compound Name[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
PubChem CID135341012
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
SMILESCOC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc([NH3+])cn2C)c1.[Cl-]
InChIInChI=1S/C17H20N4O4.ClH/c1-21-10-12(18)8-14(21)17(24)20-13-5-3-4-11(6-13)7-15(22)19-9-16(23)25-2;/h3-6,8,10H,7,9,18H2,1-2H3,(H,19,22)(H,20,24);1H
InChIKeyHZKFXCAJJFOXKV-UHFFFAOYSA-N
XLogP-3.01
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 5-3.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The IUPAC name of [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride (CID 135341012) is [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride.
What is the SMILES notation for [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The canonical SMILES for [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride is COC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc([NH3+])cn2C)c1.[Cl-].
What is the InChIKey of [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The InChIKey is HZKFXCAJJFOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.ClH/c1-21-10-12(18)8-14(21)17(24)20-13-5-3-4-11(6-13)7-15(22)19-9-16(23)25-2;/h3-6,8,10H,7,9,18H2,1-2H3,(H,19,22)(H,20,24);1H.
What are the key properties of [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride has a molecular weight of 380.83 g/mol, XLogP of -3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride is sourced from PubChem (CID 135341012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).