N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

C14H18BrN3O2 — CID 119299525

IUPACN-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-11-5-3-10(4-6-11)13(19)17-8-9-18-14(20)12-2-1-7-16-12/h3-6,12,16H,1-2,7-9H2,(H,17,19)(H,18,20)
InChIKeyVETRIZMLFWMQKA-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.05
Rot. Bonds5

About N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 119299525) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID119299525
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCN1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-11-5-3-10(4-6-11)13(19)17-8-9-18-14(20)12-2-1-7-16-12/h3-6,12,16H,1-2,7-9H2,(H,17,19)(H,18,20)
InChIKeyVETRIZMLFWMQKA-UHFFFAOYSA-N
XLogP1.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (CID 119299525) is N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is O=C(NCCNC(=O)C1CCCN1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VETRIZMLFWMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c15-11-5-3-10(4-6-11)13(19)17-8-9-18-14(20)12-2-1-7-16-12/h3-6,12,16H,1-2,7-9H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119299525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).